<?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="-3.56261373" y3="2.50514009" z3="3.66783645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.6013575" y3="2.1588889" z3="3.5170461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45955518" y3="3.49134602" z3="3.17842082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42316148" y3="2.64281216" z3="4.75446257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57238106" y3="1.4879435" z3="3.09761522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54549228" y3="1.89898469" z3="3.16035015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78125996" y3="1.34588058" z3="2.01904501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.62147285" y3="0.1342245" z3="3.81484858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.08723661" y3="-0.6269043" z3="3.21642175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66418515" y3="-0.22512209" z3="3.87181387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.04229474" y3="0.17909691" z3="5.22721387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.22692141" y3="1.16023456" z3="5.70831601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94070367" y3="0.07103333" z3="5.19378253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.61730044" y3="-0.86951991" z3="6.18722764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54647122" y3="-1.77508341" z3="8.54346386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42012888" y3="-2.34102833" z3="8.17057608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.83475441" y3="-1.34499538" z3="9.52758205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39622758" y3="-2.76891636" z3="8.78102299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7058189" y3="-3.52644229" z3="9.53277996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53896113" y3="-2.22531374" z3="9.22505335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94903691" y3="-3.48374495" z3="7.50516633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51524422" y3="-2.73685859" z3="6.81521358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.84282274" y3="-3.87069879" z3="6.98455626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.05253327" y3="-4.62074142" z3="7.72301016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25111885" y3="-5.11329641" z3="6.7522694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.4039681" y3="-5.39490494" z3="8.37096702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38177247" y3="-4.17688283" z3="8.33393969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.84767452" y3="-3.38275006" z3="7.72206152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24424564" y3="-3.77012854" z3="9.35089643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09740764" y3="-5.01643346" z3="8.40294164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41972322" y3="-1.72437858" z3="5.77150079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25371624" y3="-0.68108226" z3="7.55274157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.34607731" y3="-0.08849722" z3="7.73311937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.04880119" y3="2.29482926" z3="6.44900152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.45463118" y3="2.53418238" z3="5.4482749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.21730733" y3="2.98396581" z3="6.66661258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85195388" y3="2.47458817" z3="7.19048777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.54935895" y3="0.85279633" z3="6.52218637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38518775" y3="0.15843821" z3="6.31449458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.80676279" y3="0.67605498" z3="5.72841668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92190091" y3="0.49146538" z3="7.86927166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.89618894" y3="-0.60281377" z3="7.99434208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.56376097" y3="0.88776802" z3="8.68768726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.51039997" y3="1.06054642" z3="8.07909567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.12535128" y3="2.07555129" z3="7.47393271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13822915" y3="0.87122236" z3="9.12082184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5626,2.5051,3.6678;-4.6014,2.1589,3.517;-3.4596,3.4913,3.1784;-3.4232,2.6428,4.7545;-2.5724,1.4879,3.0976;-1.5455,1.899,3.1604;-2.7813,1.3459,2.019;-2.6215,.1342,3.8148;-2.0872,-.6269,3.2164;-3.6642,-.2251,3.8718;-2.0423,.1791,5.2272;-2.2269,1.1602,5.7083;-.9407,.071,5.1938;-2.6173,-.8695,6.1872;-2.5465,-1.7751,8.5435;-3.4201,-2.341,8.1706;-2.8348,-1.345,9.5276;-1.3962,-2.7689,8.781;-1.7058,-3.5264,9.5328;-.539,-2.2253,9.2251;-.949,-3.4837,7.5052;-.5152,-2.7369,6.8152;-1.8428,-3.8707,6.9846;.0525,-4.6207,7.723;.2511,-5.1133,6.7523;-.404,-5.3949,8.371;1.3818,-4.1769,8.3339;1.8477,-3.3828,7.7221;1.2442,-3.7701,9.3509;2.0974,-5.0164,8.4029;-3.4197,-1.7244,5.7715;-2.2537,-.6811,7.5527;-1.3461,-.0885,7.7331;-6.0488,2.2948,6.449;-6.4546,2.5342,5.4483;-5.2173,2.984,6.6666;-6.852,2.4746,7.1905;-5.5494,.8528,6.5222;-6.3852,.1584,6.3145;-4.8068,.6761,5.7284;-4.9219,.4915,7.8693;-4.8962,-.6028,7.9943;-5.5638,.8878,8.6877;-3.5104,1.0605,8.0791;-3.1254,2.0756,7.4739;-3.1382,.8712,9.1208;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724626365593</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">0.008082589668 0.000796104190 0.035716965470 0.008512518590</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.011980416 0.000107166 0.000147656 0.000221293 0.000340243 0.000489506 0.000778847 0.000914218 0.001133216 0.001367903 0.001537920 0.002165258 0.003136129 0.003444035 0.003712976 0.004189635 0.004288867 0.005850079 0.006440054 0.006889521 0.008852242 0.010394223 0.011609303 0.013565742 0.015216885 0.018334626 0.019673806 0.023141393 0.027678171 0.031960070 0.032298889 0.032887527 0.033002321 0.035408630 0.037479918 0.042712820 0.045157471 0.046302589 0.047712141 0.048040548 0.049586999 0.050504591 0.051572834 0.052222919 0.052805269 0.054499867 0.057553191 0.057942600 0.060083335 0.063914370 0.066823457 0.068897665 0.071697219 0.074006457 0.076344505 0.076941810 0.077634379 0.081480030 0.083554176 0.088793032 0.091438756 0.098892107 0.099284879 0.100591608 0.104915709 0.108145802 0.113091955 0.113882181 0.115856718 0.122443092 0.129602857 0.135797169 0.137943162 0.138847131 0.144597576 0.149746555 0.164708822 0.167857515 0.171320577 0.172427677 0.183914384 0.184841066 0.193358309 0.202722610 0.211125084 0.212986637 0.216512547 0.234451233 0.250572350 0.258353689 0.292457039 0.311452645 0.350171686 0.369122781 0.411108119 0.451560100 0.499140701 0.514250347 0.580917243 0.605352019 0.624881272 0.636866517 0.672320768 0.736377180 0.741764217 0.750203325 0.756603615 0.769095258 0.769585365 0.773296426 0.785075577 0.786197580 0.796447520 0.799363262 0.804706134 0.809980006 0.814606257 0.838969170 0.848235197 0.849063103 0.858639495 0.863581323 0.889590430 0.896328364 0.901590894 0.905505006 0.906992681 0.907292809 0.919142958 0.960306236 1.344804558 1.474998474</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56401694" y3="2.50648431" z3="3.664651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.6028094" y3="2.15929954" z3="3.51644087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46200522" y3="3.49145573" z3="3.17252338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42306405" y3="2.64783516" z3="4.75054293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57406815" y3="1.48791629" z3="3.09643879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5471821" y3="1.89929278" z3="3.15775357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78354415" y3="1.34410115" z3="2.01820327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.6226516" y3="0.13574302" z3="3.81666587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.08960735" y3="-0.62640068" z3="3.21838531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66489734" y3="-0.22436371" z3="3.87677896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.04028746" y3="0.18207651" z3="5.22797719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.21974283" y3="1.16641155" z3="5.7029343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.9392732" y3="0.07027461" z3="5.19009967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.61684996" y3="-0.86654335" z3="6.19184131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53563592" y3="-1.78172902" z3="8.54314205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41154254" y3="-2.34346165" z3="8.16870047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82483427" y3="-1.34899806" z3="9.52662626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39218827" y3="-2.78260791" z3="8.78604672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7085901" y3="-3.53955212" z3="9.53556377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53362736" y3="-2.24388769" z3="9.23373841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94489874" y3="-3.49589545" z3="7.50958874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51362036" y3="-2.74640289" z3="6.82105714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.83871144" y3="-3.88304476" z3="6.98901174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.05899436" y3="-4.63125794" z3="7.72441447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25793082" y3="-5.12141514" z3="6.75247718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.39444168" y3="-5.4080454" z3="8.37144578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38762096" y3="-4.18418851" z3="8.33434604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85005947" y3="-3.38802531" z3="7.7224577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2496068" y3="-3.77829448" z3="9.35156309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10616738" y3="-5.02135106" z3="8.40228304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43515358" y3="-1.71006399" z3="5.77512855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.23138481" y3="-0.6984688" z3="7.54715556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.33806221" y3="-0.08677616" z3="7.73400055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.05978027" y3="2.30112151" z3="6.44218903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.46846388" y3="2.53298386" z3="5.44095604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.23283917" y3="2.99760818" z3="6.65381584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.86270001" y3="2.48072273" z3="7.1838914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55350654" y3="0.86174382" z3="6.52027546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38565232" y3="0.16300288" z3="6.31368667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.80887292" y3="0.68420391" z3="5.72880753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92746535" y3="0.50293661" z3="7.86791768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.87922984" y3="-0.59169288" z3="7.98300028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57986426" y3="0.87951948" z3="8.68779642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.53273792" y3="1.09626339" z3="8.09373477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.14041444" y3="2.10184463" z3="7.49036685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.14013067" y3="0.88008157" z3="9.12146658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 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 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.564,2.5065,3.6647;-4.6028,2.1593,3.5164;-3.462,3.4915,3.1725;-3.4231,2.6478,4.7505;-2.5741,1.4879,3.0964;-1.5472,1.8993,3.1578;-2.7835,1.3441,2.0182;-2.6227,.1357,3.8167;-2.0896,-.6264,3.2184;-3.6649,-.2244,3.8768;-2.0403,.1821,5.228;-2.2197,1.1664,5.7029;-.9393,.0703,5.1901;-2.6168,-.8665,6.1918;-2.5356,-1.7817,8.5431;-3.4115,-2.3435,8.1687;-2.8248,-1.349,9.5266;-1.3922,-2.7826,8.786;-1.7086,-3.5396,9.5356;-.5336,-2.2439,9.2337;-.9449,-3.4959,7.5096;-.5136,-2.7464,6.8211;-1.8387,-3.883,6.989;.059,-4.6313,7.7244;.2579,-5.1214,6.7525;-.3944,-5.408,8.3714;1.3876,-4.1842,8.3343;1.8501,-3.388,7.7225;1.2496,-3.7783,9.3516;2.1062,-5.0214,8.4023;-3.4352,-1.7101,5.7751;-2.2314,-.6985,7.5472;-1.3381,-.0868,7.734;-6.0598,2.3011,6.4422;-6.4685,2.533,5.441;-5.2328,2.9976,6.6538;-6.8627,2.4807,7.1839;-5.5535,.8617,6.5203;-6.3857,.163,6.3137;-4.8089,.6842,5.7288;-4.9275,.5029,7.8679;-4.8792,-.5917,7.983;-5.5799,.8795,8.6878;-3.5327,1.0963,8.0937;-3.1404,2.1018,7.4904;-3.1401,.8801,9.1215;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724163973429</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">0.004962186554 0.000585276048 0.029038727885 0.008512355861</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008875350 0.000106163 0.000147755 0.000211712 0.000314572 0.000465766 0.000779267 0.000913624 0.001120990 0.001366402 0.001535755 0.002152647 0.003121187 0.003337680 0.003665011 0.004040429 0.004235751 0.005846748 0.006348258 0.006755989 0.008717407 0.010332472 0.011582340 0.013549884 0.015133117 0.018298513 0.019673717 0.023142341 0.027693891 0.031917824 0.032291486 0.032884504 0.032992079 0.035408197 0.037471723 0.042704509 0.045156132 0.046298150 0.047713243 0.048027159 0.049585594 0.050502036 0.051572476 0.052222901 0.052805157 0.054481844 0.057549268 0.057934821 0.060083316 0.063915863 0.066817271 0.068883319 0.071690989 0.074007683 0.076326904 0.076932847 0.077622848 0.081477954 0.083551966 0.088768875 0.091436182 0.098888615 0.099284895 0.100594071 0.104915518 0.108146997 0.113091862 0.113882170 0.115856558 0.122442336 0.129602733 0.135797040 0.137943154 0.138848952 0.144595902 0.149746302 0.164708410 0.167857296 0.171320658 0.172427540 0.183918289 0.184841256 0.193359146 0.202727903 0.211128182 0.212989208 0.216532892 0.234461170 0.250591498 0.258353535 0.292457343 0.311452376 0.350171879 0.369138638 0.411110139 0.451559949 0.499149670 0.514260049 0.580917139 0.605353046 0.624885044 0.636882821 0.672326338 0.736532503 0.741771487 0.750203972 0.756604241 0.769096711 0.769585542 0.773297102 0.785077023 0.786197616 0.796447483 0.799363367 0.804706739 0.809988198 0.814612869 0.838973012 0.848237338 0.849069406 0.858645174 0.863583499 0.889590917 0.896338567 0.901592863 0.905505148 0.906993462 0.907292810 0.919142830 0.960330513 1.345846798 1.475017152</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56602575" y3="2.50889113" z3="3.66046218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60492383" y3="2.16051423" z3="3.51579575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46536415" y3="3.49177452" z3="3.16383798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42308741" y3="2.65548032" z3="4.74536645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57657843" y3="1.48810749" z3="3.09539506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54968777" y3="1.89994452" z3="3.15405784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78721484" y3="1.34071904" z3="2.01783045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.6243602" y3="0.13841257" z3="3.8204018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09250646" y3="-0.62543395" z3="3.22314497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66626081" y3="-0.2221015" z3="3.8839074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03937989" y3="0.18741881" z3="5.23073555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.21649267" y3="1.1739098" z3="5.70179698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.9387437" y3="0.07409774" z3="5.18989119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.61583048" y3="-0.86138661" z3="6.19775141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52436523" y3="-1.7874556" z3="8.54349436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40334005" y3="-2.34364308" z3="8.16762967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.81292976" y3="-1.35336377" z3="9.52708729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38806782" y3="-2.79624531" z3="8.78977406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71206676" y3="-3.55207763" z3="9.5371297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52776735" y3="-2.26320156" z3="9.24107434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94054557" y3="-3.50987903" z3="7.51371177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5121485" y3="-2.75944217" z3="6.82453682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.83410618" y3="-3.89950183" z3="6.99436445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.06623147" y3="-4.64307919" z3="7.72717347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26517809" y3="-5.13197243" z3="6.75456759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38401621" y3="-5.42175265" z3="8.37419531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39491197" y3="-4.1932927" z3="8.33516994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85389474" y3="-3.39500988" z3="7.72344259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25794741" y3="-3.78917856" z3="9.35323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1159513" y3="-5.02856896" z3="8.40049918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44918108" y3="-1.69396138" z3="5.78255851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.21041842" y3="-0.71119832" z3="7.54471801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.32784644" y3="-0.08659021" z3="7.7366863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.07258651" y3="2.30805053" z3="6.43554314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.48589174" y3="2.53209366" z3="5.43447494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.25089697" y3="3.01279418" z3="6.64032126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.87470279" y3="2.48592342" z3="7.17850034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55729425" y3="0.87210529" z3="6.51655177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38479337" y3="0.16832244" z3="6.30940715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.81038226" y3="0.69696826" z3="5.72688682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93193982" y3="0.51342935" z3="7.86401081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.86462253" y3="-0.58118206" z3="7.96778967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.59217489" y3="0.87073646" z3="8.68616638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.55120487" y3="1.12530211" z3="8.1045312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.15242508" y3="2.12378456" z3="7.50107305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.14591296" y3="0.89119419" z3="9.12121335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 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 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.566,2.5089,3.6605;-4.6049,2.1605,3.5158;-3.4654,3.4918,3.1638;-3.4231,2.6555,4.7454;-2.5766,1.4881,3.0954;-1.5497,1.8999,3.1541;-2.7872,1.3407,2.0178;-2.6244,.1384,3.8204;-2.0925,-.6254,3.2231;-3.6663,-.2221,3.8839;-2.0394,.1874,5.2307;-2.2165,1.1739,5.7018;-.9387,.0741,5.1899;-2.6158,-.8614,6.1978;-2.5244,-1.7875,8.5435;-3.4033,-2.3436,8.1676;-2.8129,-1.3534,9.5271;-1.3881,-2.7962,8.7898;-1.7121,-3.5521,9.5371;-.5278,-2.2632,9.2411;-.9405,-3.5099,7.5137;-.5121,-2.7594,6.8245;-1.8341,-3.8995,6.9944;.0662,-4.6431,7.7272;.2652,-5.132,6.7546;-.384,-5.4218,8.3742;1.3949,-4.1933,8.3352;1.8539,-3.395,7.7234;1.2579,-3.7892,9.3532;2.116,-5.0286,8.4005;-3.4492,-1.694,5.7826;-2.2104,-.7112,7.5447;-1.3278,-.0866,7.7367;-6.0726,2.3081,6.4355;-6.4859,2.5321,5.4345;-5.2509,3.0128,6.6403;-6.8747,2.4859,7.1785;-5.5573,.8721,6.5166;-6.3848,.1683,6.3094;-4.8104,.697,5.7269;-4.9319,.5134,7.864;-4.8646,-.5812,7.9678;-5.5922,.8707,8.6862;-3.5512,1.1253,8.1045;-3.1524,2.1238,7.5011;-3.1459,.8912,9.1212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723966316917</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">0.002778278891 0.000321060178 0.022915789860 0.008512584604</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007555142 0.000106928 0.000145830 0.000211869 0.000294596 0.000453582 0.000779580 0.000912277 0.001116370 0.001367532 0.001533660 0.002146691 0.003114035 0.003282352 0.003636754 0.003999815 0.004237090 0.005848201 0.006322467 0.006726145 0.008679567 0.010311773 0.011584209 0.013542881 0.015126585 0.018308251 0.019673821 0.023143289 0.027694397 0.031903725 0.032287284 0.032883410 0.032989442 0.035408089 0.037470708 0.042702702 0.045156116 0.046297881 0.047713637 0.048026513 0.049584814 0.050501709 0.051572353 0.052223165 0.052805210 0.054479870 0.057548560 0.057933739 0.060083310 0.063916140 0.066815559 0.068880243 0.071690020 0.074007929 0.076322833 0.076931473 0.077621155 0.081477604 0.083551598 0.088765017 0.091435235 0.098887757 0.099284995 0.100594391 0.104915308 0.108147627 0.113091947 0.113882169 0.115856360 0.122443822 0.129602613 0.135797046 0.137943113 0.138850711 0.144595759 0.149746266 0.164708242 0.167856882 0.171320665 0.172427538 0.183919487 0.184847925 0.193359706 0.202728346 0.211130476 0.212997532 0.216545933 0.234478576 0.250609222 0.258360551 0.292457262 0.311459162 0.350175267 0.369137404 0.411110585 0.451560675 0.499155726 0.514261675 0.580917293 0.605357756 0.624885100 0.636995411 0.672328448 0.736534836 0.741771640 0.750204324 0.756605859 0.769097038 0.769587813 0.773345275 0.785077227 0.786197585 0.796468228 0.799363730 0.804706765 0.810004522 0.814613436 0.838973065 0.848243015 0.849074382 0.858645010 0.863583360 0.889594242 0.896349592 0.901594070 0.905507900 0.906993608 0.907292670 0.919146290 0.960331679 1.346065655 1.475165265</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56867028" y3="2.51241484" z3="3.65544616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60782739" y3="2.16305258" z3="3.51502571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46925789" y3="3.49232494" z3="3.15261234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42356879" y3="2.66576679" z3="4.73915979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.5801463" y3="1.48841291" z3="3.09443803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55321138" y3="1.90079284" z3="3.14893193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79286443" y3="1.33572708" z3="2.01798572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.62649238" y3="0.14204402" z3="3.82575805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09616793" y3="-0.62428208" z3="3.23030231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66803598" y3="-0.2186831" z3="3.8936463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03842757" y3="0.19496747" z3="5.23468291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.21608438" y3="1.18268319" z3="5.70212511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93779189" y3="0.08377221" z3="5.19123934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.61188545" y3="-0.8556069" z3="6.20410829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51184132" y3="-1.79104489" z3="8.54491824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39473064" y3="-2.34127099" z3="8.16926802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79793576" y3="-1.35490315" z3="9.52876691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38248756" y3="-2.8074609" z3="8.79300267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71263151" y3="-3.5609818" z3="9.53984709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51970139" y3="-2.27935091" z3="9.2453287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9369298" y3="-3.52377866" z3="7.51786598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51136531" y3="-2.77426538" z3="6.82598211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.83117495" y3="-3.91598346" z3="7.00141326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07156919" y3="-4.65554476" z3="7.73167639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26910413" y3="-5.14572977" z3="6.75943658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37636406" y3="-5.43379988" z3="8.38078968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40160502" y3="-4.2044968" z3="8.33609671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85771004" y3="-3.40478347" z3="7.72410412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26782802" y3="-3.80221123" z3="9.3553214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12388798" y3="-5.03903806" z3="8.39767601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45706566" y3="-1.67950022" z3="5.79069721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.18919915" y3="-0.72132304" z3="7.54344223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.31646102" y3="-0.08490804" z3="7.74071847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.08617265" y3="2.31458117" z3="6.43113311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.5057848" y3="2.53417312" z3="5.43182693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.27020161" y3="3.02736163" z3="6.63075835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.88655365" y3="2.48686632" z3="7.17728136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.56001732" y3="0.88254312" z3="6.50943207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38151818" y3="0.17336856" z3="6.29764073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.80958589" y3="0.71461868" z3="5.72159046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93616115" y3="0.52044075" z3="7.85622828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.85280146" y3="-0.57421995" z3="7.94750335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.60310891" y3="0.85896927" z3="8.68082606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.56780593" y3="1.1482179" z3="8.11151556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.16374623" y3="2.14186488" z3="7.50997364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15389524" y3="0.8986594" z3="9.12036458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 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 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5687,2.5124,3.6554;-4.6078,2.1631,3.515;-3.4693,3.4923,3.1526;-3.4236,2.6658,4.7392;-2.5801,1.4884,3.0944;-1.5532,1.9008,3.1489;-2.7929,1.3357,2.018;-2.6265,.142,3.8258;-2.0962,-.6243,3.2303;-3.668,-.2187,3.8936;-2.0384,.195,5.2347;-2.2161,1.1827,5.7021;-.9378,.0838,5.1912;-2.6119,-.8556,6.2041;-2.5118,-1.791,8.5449;-3.3947,-2.3413,8.1693;-2.7979,-1.3549,9.5288;-1.3825,-2.8075,8.793;-1.7126,-3.561,9.5398;-.5197,-2.2794,9.2453;-.9369,-3.5238,7.5179;-.5114,-2.7743,6.826;-1.8312,-3.916,7.0014;.0716,-4.6555,7.7317;.2691,-5.1457,6.7594;-.3764,-5.4338,8.3808;1.4016,-4.2045,8.3361;1.8577,-3.4048,7.7241;1.2678,-3.8022,9.3553;2.1239,-5.039,8.3977;-3.4571,-1.6795,5.7907;-2.1892,-.7213,7.5434;-1.3165,-.0849,7.7407;-6.0862,2.3146,6.4311;-6.5058,2.5342,5.4318;-5.2702,3.0274,6.6308;-6.8866,2.4869,7.1773;-5.56,.8825,6.5094;-6.3815,.1734,6.2976;-4.8096,.7146,5.7216;-4.9362,.5204,7.8562;-4.8528,-.5742,7.9475;-5.6031,.859,8.6808;-3.5678,1.1482,8.1115;-3.1637,2.1419,7.51;-3.1539,.8987,9.1204;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723915346342</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">0.001303908601 0.000197108882 0.025524636543 0.008512679085</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006304621 0.000092168 0.000114572 0.000176960 0.000251975 0.000424908 0.000779454 0.000907543 0.001106030 0.001368963 0.001528455 0.002128267 0.002999765 0.003187229 0.003605864 0.003941608 0.004233784 0.005845619 0.006263790 0.006690575 0.008649662 0.010305960 0.011590077 0.013537632 0.015118559 0.018310410 0.019673637 0.023143487 0.027692620 0.031900100 0.032285894 0.032883089 0.032988739 0.035407952 0.037470800 0.042701698 0.045156341 0.046297894 0.047713587 0.048026398 0.049584169 0.050501576 0.051572187 0.052223125 0.052805442 0.054479518 0.057548470 0.057933781 0.060083204 0.063915867 0.066815432 0.068880225 0.071690204 0.074007374 0.076323652 0.076931503 0.077621371 0.081477767 0.083551508 0.088766514 0.091435277 0.098888031 0.099284996 0.100595052 0.104915017 0.108147602 0.113091943 0.113882169 0.115856386 0.122444197 0.129602598 0.135797027 0.137943280 0.138850474 0.144599015 0.149746594 0.164710313 0.167857222 0.171320702 0.172427671 0.183922413 0.184851543 0.193360483 0.202731761 0.211141581 0.213008055 0.216554835 0.234487292 0.250624600 0.258354885 0.292457441 0.311460007 0.350174539 0.369138521 0.411110740 0.451560632 0.499156855 0.514262143 0.580917318 0.605358025 0.624885367 0.637041308 0.672327995 0.736542405 0.741771369 0.750204484 0.756606272 0.769096988 0.769588221 0.773367177 0.785077975 0.786197574 0.796485510 0.799364264 0.804706769 0.810009355 0.814618400 0.838973159 0.848245736 0.849077676 0.858644931 0.863584748 0.889598481 0.896361617 0.901594047 0.905508454 0.906993557 0.907292473 0.919146816 0.960340178 1.346232717 1.475180549</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.57169253" y3="2.51654677" z3="3.64921775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.61110972" y3="2.16614999" z3="3.51333401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47358626" y3="3.49299414" z3="3.13932248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42445278" y3="2.67758972" z3="4.73154378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.583883" y3="1.48914042" z3="3.093001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55704726" y3="1.90237407" z3="3.14297332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79869847" y3="1.33027943" z3="2.01784107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.62811291" y3="0.14644849" z3="3.831259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09861807" y3="-0.62233534" z3="3.23824193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66909707" y3="-0.21498253" z3="3.90325255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03776241" y3="0.2044984" z3="5.2389771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.21859962" y3="1.19280122" z3="5.7036574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93679583" y3="0.09781227" z3="5.19406698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.60694335" y3="-0.84791119" z3="6.21029078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49844176" y3="-1.7907549" z3="8.5478127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.38484214" y3="-2.33651314" z3="8.17393181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.78071946" y3="-1.35326397" z3="9.53229135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37459634" y3="-2.81370054" z3="8.79600616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70865316" y3="-3.56342337" z3="9.5449043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50805834" y3="-2.28986841" z3="9.24614115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93423248" y3="-3.53626962" z3="7.52262066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51076591" y3="-2.79023698" z3="6.82569399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.83057371" y3="-3.93069731" z3="7.01137381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.07388584" y3="-4.668412" z3="7.73780025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26788752" y3="-5.16227654" z3="6.76667382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37285329" y3="-5.44402048" z3="8.39094178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40679648" y3="-4.21787714" z3="8.33652601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86090492" y3="-3.41848572" z3="7.72266826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27803035" y3="-3.81576066" z3="9.3564745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12875455" y3="-5.05298354" z3="8.39474611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46032772" y3="-1.66586947" z3="5.79959431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1722608" y3="-0.72367324" z3="7.5450133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30501683" y3="-0.08124078" z3="7.74463337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.099315" y3="2.32006702" z3="6.43055675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.52475522" y3="2.54036028" z3="5.43393658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.28894457" y3="3.03930503" z3="6.62960966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89840105" y3="2.48272621" z3="7.18034519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.56177736" y3="0.89176549" z3="6.49968058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.37678006" y3="0.17774724" z3="6.27949279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.80757399" y3="0.73582206" z3="5.71296302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.93943107" y3="0.52146923" z3="7.84480656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8441401" y3="-0.57336532" z3="7.92197871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.61226398" y3="0.84194209" z3="8.67179779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.57984466" y3="1.1598258" z3="8.11395991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.17374128" y3="2.15355479" z3="7.51622362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16551891" y3="0.90315829" z3="9.11971031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 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 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5717,2.5165,3.6492;-4.6111,2.1661,3.5133;-3.4736,3.493,3.1393;-3.4245,2.6776,4.7315;-2.5839,1.4891,3.093;-1.557,1.9024,3.143;-2.7987,1.3303,2.0178;-2.6281,.1464,3.8313;-2.0986,-.6223,3.2382;-3.6691,-.215,3.9033;-2.0378,.2045,5.239;-2.2186,1.1928,5.7037;-.9368,.0978,5.1941;-2.6069,-.8479,6.2103;-2.4984,-1.7908,8.5478;-3.3848,-2.3365,8.1739;-2.7807,-1.3533,9.5323;-1.3746,-2.8137,8.796;-1.7087,-3.5634,9.5449;-.5081,-2.2899,9.2461;-.9342,-3.5363,7.5226;-.5108,-2.7902,6.8257;-1.8306,-3.9307,7.0114;.0739,-4.6684,7.7378;.2679,-5.1623,6.7667;-.3729,-5.444,8.3909;1.4068,-4.2179,8.3365;1.8609,-3.4185,7.7227;1.278,-3.8158,9.3565;2.1288,-5.053,8.3947;-3.4603,-1.6659,5.7996;-2.1723,-.7237,7.545;-1.305,-.0812,7.7446;-6.0993,2.3201,6.4306;-6.5248,2.5404,5.4339;-5.2889,3.0393,6.6296;-6.8984,2.4827,7.1803;-5.5618,.8918,6.4997;-6.3768,.1777,6.2795;-4.8076,.7358,5.713;-4.9394,.5215,7.8448;-4.8441,-.5734,7.922;-5.6123,.8419,8.6718;-3.5798,1.1598,8.114;-3.1737,2.1536,7.5162;-3.1655,.9032,9.1197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723946473347</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">0.000971688786 0.000169047739 0.033191176713 0.008512550000</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006459187 0.000032394 0.000119594 0.000159991 0.000291139 0.000423583 0.000780680 0.000905320 0.001125708 0.001371424 0.001523084 0.002127980 0.003112375 0.003244087 0.003647704 0.004019136 0.004233652 0.005844675 0.006259114 0.006714691 0.008665651 0.010305293 0.011592443 0.013537410 0.015130486 0.018312479 0.019673560 0.023143785 0.027692508 0.031915707 0.032286050 0.032884252 0.032992944 0.035408002 0.037474737 0.042702025 0.045156413 0.046297854 0.047713814 0.048026952 0.049583833 0.050501365 0.051572100 0.052223083 0.052805501 0.054479914 0.057548693 0.057935054 0.060083855 0.063915677 0.066816128 0.068881075 0.071690936 0.074006729 0.076324571 0.076932462 0.077622173 0.081477634 0.083551097 0.088770418 0.091435865 0.098888146 0.099285031 0.100597132 0.104918549 0.108147193 0.113091949 0.113882230 0.115856894 0.122445256 0.129602532 0.135799118 0.137943172 0.138850220 0.144601301 0.149746590 0.164710247 0.167856405 0.171320687 0.172428447 0.183922053 0.184853627 0.193361810 0.202734257 0.211141065 0.213009986 0.216554389 0.234486329 0.250632829 0.258355232 0.292457335 0.311461018 0.350174161 0.369138422 0.411110794 0.451560767 0.499165807 0.514262193 0.580917183 0.605357936 0.624885851 0.637057098 0.672327564 0.736558703 0.741772151 0.750204717 0.756607254 0.769096915 0.769589753 0.773395408 0.785077995 0.786197559 0.796506347 0.799364164 0.804707100 0.810009517 0.814617933 0.838974200 0.848248097 0.849079486 0.858646069 0.863584713 0.889599387 0.896361265 0.901594357 0.905508915 0.906993585 0.907292475 0.919148432 0.960349163 1.346312204 1.475179518</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.57327829" y3="2.51965252" z3="3.64031968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.61288178" y3="2.16746348" z3="3.51030005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47697551" y3="3.49176866" z3="3.12167034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42334587" y3="2.69057235" z3="4.72075391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58595652" y3="1.48821127" z3="3.09060874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55914212" y3="1.9018718" z3="3.13722628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80153537" y3="1.32272057" z3="2.01659588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.62958837" y3="0.14959406" z3="3.83641574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09949014" y3="-0.62192403" z3="3.24746376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67025114" y3="-0.21224858" z3="3.91006658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03985271" y3="0.21396817" z3="5.24401362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.22831842" y3="1.20151756" z3="5.70732506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93811504" y3="0.1154888" z3="5.19960885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.6027433" y3="-0.84138856" z3="6.21628504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48719142" y3="-1.78583618" z3="8.55324697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.37605463" y3="-2.33025417" z3="8.18336863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.76509813" y3="-1.34685035" z3="9.53832548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36509289" y3="-2.8109491" z3="8.79895937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.69756846" y3="-3.55660185" z3="9.5524965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49473987" y3="-2.28789645" z3="9.24248267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93345088" y3="-3.54029735" z3="7.52641284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50978832" y3="-2.79908797" z3="6.82440882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.83370442" y3="-3.93306862" z3="7.02073478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.0703507" y3="-4.67617693" z3="7.74253743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25879874" y3="-5.17497314" z3="6.77280791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37790773" y3="-5.44698809" z3="8.40033304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40743067" y3="-4.22992726" z3="8.3352502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86280934" y3="-3.43393932" z3="7.7179732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28433496" y3="-3.82503873" z3="9.35482256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12588027" y3="-5.06809002" z3="8.39257341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45914698" y3="-1.65797478" z3="5.80836518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.16237094" y3="-0.72025251" z3="7.54858667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29785951" y3="-0.07372248" z3="7.74828475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10604844" y3="2.32358817" z3="6.43682351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.53337139" y3="2.55313061" z3="5.4431759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.29941562" y3="3.04468113" z3="6.64349675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.90549165" y3="2.47332847" z3="7.18904372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.56098635" y3="0.89742931" z3="6.48872672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.37112086" y3="0.18169426" z3="6.25647504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.80353252" y3="0.75659621" z3="5.70213452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94075945" y3="0.51179091" z3="7.83054859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83684049" y3="-0.58417952" z3="7.88878754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.618903" y3="0.81378864" z3="8.66072173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.5871912" y3="1.15747182" z3="8.11361195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18087063" y3="2.15465935" z3="7.52277079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.17759311" y3="0.89713409" z3="9.12094754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5733,2.5197,3.6403;-4.6129,2.1675,3.5103;-3.477,3.4918,3.1217;-3.4233,2.6906,4.7208;-2.586,1.4882,3.0906;-1.5591,1.9019,3.1372;-2.8015,1.3227,2.0166;-2.6296,.1496,3.8364;-2.0995,-.6219,3.2475;-3.6703,-.2122,3.9101;-2.0399,.214,5.244;-2.2283,1.2015,5.7073;-.9381,.1155,5.1996;-2.6027,-.8414,6.2163;-2.4872,-1.7858,8.5532;-3.3761,-2.3303,8.1834;-2.7651,-1.3469,9.5383;-1.3651,-2.8109,8.799;-1.6976,-3.5566,9.5525;-.4947,-2.2879,9.2425;-.9335,-3.5403,7.5264;-.5098,-2.7991,6.8244;-1.8337,-3.9331,7.0207;.0704,-4.6762,7.7425;.2588,-5.175,6.7728;-.3779,-5.447,8.4003;1.4074,-4.2299,8.3353;1.8628,-3.4339,7.718;1.2843,-3.825,9.3548;2.1259,-5.0681,8.3926;-3.4591,-1.658,5.8084;-2.1624,-.7203,7.5486;-1.2979,-.0737,7.7483;-6.106,2.3236,6.4368;-6.5334,2.5531,5.4432;-5.2994,3.0447,6.6435;-6.9055,2.4733,7.189;-5.561,.8974,6.4887;-6.3711,.1817,6.2565;-4.8035,.7566,5.7021;-4.9408,.5118,7.8305;-4.8368,-.5842,7.8888;-5.6189,.8138,8.6607;-3.5872,1.1575,8.1136;-3.1809,2.1547,7.5228;-3.1776,.8971,9.1209;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723998803745</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">0.000932463445 0.000206114120 0.025812378523 0.008510286321</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006534884 0.000108290 0.000136864 0.000242312 0.000263565 0.000508519 0.000781898 0.000906323 0.001123253 0.001373989 0.001536795 0.002139311 0.003108624 0.003245522 0.003647891 0.004017901 0.004232887 0.005845418 0.006284861 0.006715562 0.008666800 0.010306567 0.011593642 0.013537338 0.015128648 0.018310534 0.019673590 0.023143734 0.027692482 0.031912709 0.032286331 0.032884014 0.032991815 0.035408003 0.037474179 0.042702050 0.045157145 0.046298042 0.047713732 0.048027831 0.049583537 0.050501231 0.051572041 0.052223058 0.052805726 0.054479755 0.057548563 0.057935006 0.060083506 0.063914291 0.066816106 0.068881044 0.071690659 0.074006415 0.076324453 0.076932486 0.077621962 0.081477391 0.083550317 0.088770642 0.091436038 0.098889018 0.099285302 0.100597316 0.104917813 0.108146807 0.113091951 0.113882277 0.115857167 0.122445154 0.129602330 0.135798618 0.137943063 0.138850218 0.144601218 0.149746621 0.164710564 0.167857749 0.171320659 0.172428782 0.183922463 0.184875499 0.193361989 0.202734802 0.211142270 0.213009088 0.216553508 0.234488911 0.250664745 0.258360265 0.292457613 0.311460973 0.350173757 0.369179545 0.411110683 0.451561906 0.499166080 0.514262183 0.580917119 0.605358099 0.624885978 0.637071340 0.672328953 0.736570013 0.741774542 0.750205271 0.756607521 0.769097124 0.769590215 0.773395777 0.785078379 0.786197604 0.796524860 0.799364095 0.804707354 0.810010790 0.814619987 0.838974308 0.848254552 0.849096993 0.858645936 0.863584519 0.889599672 0.896362555 0.901595000 0.905509070 0.907000358 0.907292745 0.919148108 0.960354711 1.346311792 1.475186234</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.57307851" y3="2.52259205" z3="3.63475267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.61320562" y3="2.1706824" z3="3.50881396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47699751" y3="3.49112758" z3="3.10967809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42105759" y3="2.7000639" z3="4.71371406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58746274" y3="1.4871359" z3="3.08949257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56019978" y3="1.90003846" z3="3.13285238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80433385" y3="1.31640721" z3="2.0166011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63147141" y3="0.15206337" z3="3.84154634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.1012753" y3="-0.62226426" z3="3.25640671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67228464" y3="-0.20908973" z3="3.91647977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.04233338" y3="0.22247371" z3="5.24895826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.2393717" y3="1.20874779" z3="5.7117575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93972412" y3="0.13321596" z3="5.2049458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.59736207" y3="-0.83628964" z3="6.22172002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47625687" y3="-1.7779257" z3="8.56050367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36800563" y3="-2.32188947" z3="8.19684391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.74772982" y3="-1.33736386" z3="9.54656419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35459524" y3="-2.80475212" z3="8.80185598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.68399088" y3="-3.54637602" z3="9.56086321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47968294" y3="-2.28231966" z3="9.2373523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93336847" y3="-3.54137646" z3="7.5299048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50878916" y3="-2.80564698" z3="6.82264187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.83825808" y3="-3.93123822" z3="7.03029771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.06460838" y3="-4.68260068" z3="7.74602142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24581048" y3="-5.18634095" z3="6.77742867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38579335" y3="-5.44812525" z3="8.40859603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40709755" y3="-4.24300341" z3="8.33157467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86524962" y3="-3.45215949" z3="7.70966965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29093117" y3="-3.83390167" z3="9.35032678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12025458" y3="-5.08577592" z3="8.38871356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45099745" y3="-1.65642092" z3="5.81616965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15634452" y3="-0.71260641" z3="7.55371458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29376421" y3="-0.06321107" z3="7.75202861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11367638" y3="2.3238287" z3="6.44190604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.53786123" y3="2.56450751" z3="5.44936844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31280136" y3="3.04772464" z3="6.66277821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.91770193" y3="2.4577295" z3="7.19234661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55910527" y3="0.90052699" z3="6.47695311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.36327456" y3="0.18238944" z3="6.23112401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.79700231" y3="0.77635847" z3="5.69185946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94179802" y3="0.50193655" z3="7.81642418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83581827" y3="-0.59296329" z3="7.86297516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.62243476" y3="0.79312893" z3="8.64640419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.59184978" y3="1.14931251" z3="8.11056858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18628536" y3="2.15075604" z3="7.52499402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.1905765" y3="0.89134982" z3="9.12139573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5731,2.5226,3.6348;-4.6132,2.1707,3.5088;-3.477,3.4911,3.1097;-3.4211,2.7001,4.7137;-2.5875,1.4871,3.0895;-1.5602,1.9,3.1329;-2.8043,1.3164,2.0166;-2.6315,.1521,3.8415;-2.1013,-.6223,3.2564;-3.6723,-.2091,3.9165;-2.0423,.2225,5.249;-2.2394,1.2087,5.7118;-.9397,.1332,5.2049;-2.5974,-.8363,6.2217;-2.4763,-1.7779,8.5605;-3.368,-2.3219,8.1968;-2.7477,-1.3374,9.5466;-1.3546,-2.8048,8.8019;-1.684,-3.5464,9.5609;-.4797,-2.2823,9.2374;-.9334,-3.5414,7.5299;-.5088,-2.8056,6.8226;-1.8383,-3.9312,7.0303;.0646,-4.6826,7.746;.2458,-5.1863,6.7774;-.3858,-5.4481,8.4086;1.4071,-4.243,8.3316;1.8652,-3.4522,7.7097;1.2909,-3.8339,9.3503;2.1203,-5.0858,8.3887;-3.451,-1.6564,5.8162;-2.1563,-.7126,7.5537;-1.2938,-.0632,7.752;-6.1137,2.3238,6.4419;-6.5379,2.5645,5.4494;-5.3128,3.0477,6.6628;-6.9177,2.4577,7.1923;-5.5591,.9005,6.477;-6.3633,.1824,6.2311;-4.797,.7764,5.6919;-4.9418,.5019,7.8164;-4.8358,-.593,7.863;-5.6224,.7931,8.6464;-3.5918,1.1493,8.1106;-3.1863,2.1508,7.525;-3.1906,.8913,9.1214;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724042044780</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">0.001470077876 0.000207551973 0.033213689762 0.008511907059</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006664230 0.000023937 0.000125867 0.000181800 0.000274094 0.000460734 0.000808935 0.000905331 0.001139767 0.001388440 0.001536470 0.002138671 0.003152193 0.003372244 0.003696008 0.004116807 0.004235120 0.005846057 0.006281646 0.006732963 0.008665459 0.010308070 0.011622215 0.013546217 0.015128156 0.018311515 0.019673467 0.023146613 0.027695414 0.031916785 0.032286553 0.032883839 0.032990928 0.035408196 0.037474979 0.042703905 0.045157258 0.046298116 0.047713742 0.048027140 0.049584389 0.050502405 0.051574835 0.052223298 0.052806901 0.054479276 0.057548925 0.057934472 0.060090930 0.063914338 0.066816270 0.068880931 0.071690452 0.074007775 0.076324665 0.076931360 0.077621925 0.081477210 0.083549650 0.088769846 0.091435721 0.098888641 0.099285319 0.100597495 0.104919864 0.108146496 0.113091975 0.113882225 0.115855868 0.122444993 0.129602531 0.135798452 0.137942847 0.138850057 0.144601397 0.149747089 0.164710404 0.167855688 0.171320632 0.172428484 0.183925232 0.184903847 0.193362240 0.202745651 0.211142692 0.213009389 0.216556262 0.234487984 0.250653052 0.258349452 0.292457529 0.311463411 0.350174307 0.369212780 0.411110658 0.451562273 0.499166145 0.514262664 0.580917140 0.605358117 0.624886012 0.637096088 0.672330229 0.736589792 0.741776401 0.750205242 0.756607899 0.769096936 0.769590204 0.773396416 0.785078574 0.786197772 0.796526048 0.799364063 0.804707419 0.810011524 0.814620242 0.838974565 0.848256305 0.849100098 0.858645860 0.863583950 0.889604292 0.896364981 0.901594986 0.905509120 0.907001075 0.907292484 0.919147846 0.960366168 1.346400327 1.475201943</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.57047394" y3="2.52236785" z3="3.62995775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.61113254" y3="2.17202337" z3="3.50439019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47232063" y3="3.48909919" z3="3.10206072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.419021" y3="2.70264846" z3="4.708489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58649126" y3="1.48347021" z3="3.08824163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55850851" y3="1.89456969" z3="3.13064581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80335441" y3="1.30967652" z3="2.01586742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63311567" y3="0.1508532" z3="3.84444992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.10357533" y3="-0.62633196" z3="3.26253498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67470399" y3="-0.20804575" z3="3.91909791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.04488811" y3="0.22551264" z3="5.25189403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.24796371" y3="1.21044552" z3="5.71530187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94179596" y3="0.14237391" z3="5.20840071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.59400602" y3="-0.83446731" z3="6.22523096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47177992" y3="-1.76718581" z3="8.56804487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36480883" y3="-2.31306166" z3="8.21053227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.73788073" y3="-1.32593684" z3="9.55499746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34748049" y3="-2.79198349" z3="8.80319338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.67070736" y3="-3.53140849" z3="9.56691932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46968943" y3="-2.26775607" z3="9.23052772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93558204" y3="-3.53285162" z3="7.5306031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50878392" y3="-2.80141698" z3="6.82022579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.84459726" y3="-3.91792889" z3="7.0349854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.05568662" y3="-4.68005525" z3="7.74588004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23084834" y3="-5.18701647" z3="6.77792017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3982095" y3="-5.44107011" z3="8.41120881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40244551" y3="-4.24833866" z3="8.32725921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86519854" y3="-3.46290615" z3="7.70188808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29113304" y3="-3.83508666" z3="9.34486298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10949399" y3="-5.09617225" z3="8.38579398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44003108" y3="-1.66255946" z3="5.82127732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15987597" y3="-0.70033746" z3="7.55995623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29726398" y3="-0.05007555" z3="7.75558578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11130591" y3="2.32372035" z3="6.45201893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.53079165" y3="2.578887" z3="5.46086676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31114564" y3="3.04336868" z3="6.68761154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.9187071" y3="2.44642182" z3="7.20057859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55664123" y3="0.90050126" z3="6.46942203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.35997564" y3="0.18557663" z3="6.21268348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.7934014" y3="0.78814934" z3="5.68392986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94112489" y3="0.48424163" z3="7.80453139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83208142" y3="-0.61334002" z3="7.83220928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.62637175" y3="0.75991524" z3="8.63882347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.5907055" y3="1.13240161" z3="8.10651215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.18711334" y3="2.13939704" z3="7.52627263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20136781" y3="0.88016797" z3="9.12420329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5705,2.5224,3.63;-4.6111,2.172,3.5044;-3.4723,3.4891,3.1021;-3.419,2.7026,4.7085;-2.5865,1.4835,3.0882;-1.5585,1.8946,3.1306;-2.8034,1.3097,2.0159;-2.6331,.1509,3.8444;-2.1036,-.6263,3.2625;-3.6747,-.208,3.9191;-2.0449,.2255,5.2519;-2.248,1.2104,5.7153;-.9418,.1424,5.2084;-2.594,-.8345,6.2252;-2.4718,-1.7672,8.568;-3.3648,-2.3131,8.2105;-2.7379,-1.3259,9.555;-1.3475,-2.792,8.8032;-1.6707,-3.5314,9.5669;-.4697,-2.2678,9.2305;-.9356,-3.5329,7.5306;-.5088,-2.8014,6.8202;-1.8446,-3.9179,7.035;.0557,-4.6801,7.7459;.2308,-5.187,6.7779;-.3982,-5.4411,8.4112;1.4024,-4.2483,8.3273;1.8652,-3.4629,7.7019;1.2911,-3.8351,9.3449;2.1095,-5.0962,8.3858;-3.44,-1.6626,5.8213;-2.1599,-.7003,7.56;-1.2973,-.0501,7.7556;-6.1113,2.3237,6.452;-6.5308,2.5789,5.4609;-5.3111,3.0434,6.6876;-6.9187,2.4464,7.2006;-5.5566,.9005,6.4694;-6.36,.1856,6.2127;-4.7934,.7881,5.6839;-4.9411,.4842,7.8045;-4.8321,-.6133,7.8322;-5.6264,.7599,8.6388;-3.5907,1.1324,8.1065;-3.1871,2.1394,7.5263;-3.2014,.8802,9.1242;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724066118025</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">0.001657898628 0.000333823293 0.023563638708 0.008513438382</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006777979 -0.000191752 0.000117590 0.000186497 0.000280049 0.000511606 0.000822950 0.000908001 0.001139047 0.001391080 0.001561410 0.002152876 0.003157729 0.003438535 0.003734811 0.004223566 0.004286675 0.005852599 0.006350800 0.006778082 0.008675978 0.010312080 0.011696117 0.013573593 0.015125008 0.018313358 0.019674340 0.023147085 0.027694211 0.031908781 0.032288872 0.032883626 0.032990546 0.035408381 0.037475460 0.042703101 0.045157706 0.046298134 0.047714601 0.048034084 0.049585955 0.050506063 0.051585579 0.052225627 0.052815134 0.054485345 0.057548594 0.057933823 0.060100360 0.063915540 0.066816302 0.068880662 0.071690432 0.074009062 0.076323301 0.076930767 0.077621835 0.081477196 0.083556230 0.088769584 0.091436590 0.098887910 0.099285365 0.100597741 0.104925971 0.108147423 0.113091952 0.113882209 0.115856070 0.122444997 0.129602844 0.135798210 0.137942694 0.138852675 0.144600963 0.149747381 0.164710516 0.167858176 0.171320593 0.172428604 0.183928381 0.185075772 0.193362329 0.202741783 0.211144100 0.213007426 0.216563060 0.234510689 0.250735379 0.258367122 0.292457442 0.311463885 0.350175171 0.369328522 0.411112935 0.451562531 0.499169305 0.514262752 0.580917330 0.605358311 0.624888752 0.637275103 0.672333197 0.736673927 0.741794475 0.750205597 0.756608040 0.769097041 0.769590494 0.773397332 0.785078548 0.786198096 0.796581546 0.799364656 0.804707502 0.810017644 0.814621455 0.838974634 0.848286987 0.849178724 0.858646175 0.863583712 0.889617635 0.896366610 0.901595345 0.905509562 0.907019219 0.907294377 0.919147834 0.960372795 1.346399613 1.475210422</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56756638" y3="2.52362661" z3="3.62163303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60860305" y3="2.17462593" z3="3.49559359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46646984" y3="3.48736063" z3="3.08863165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41821304" y3="2.70970527" z3="4.69957081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58432598" y3="1.47993515" z3="3.08750702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55573888" y3="1.88944862" z3="3.12978756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79947174" y3="1.3011987" z3="2.01559355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63445456" y3="0.15102832" z3="3.85012849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.10599371" y3="-0.6302115" z3="3.27274355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67687181" y3="-0.20532353" z3="3.92511976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.0469177" y3="0.2312308" z3="5.25740127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.25903172" y3="1.21432925" z3="5.7207421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94295954" y3="0.15842138" z3="5.21321559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.58616419" y3="-0.8342123" z3="6.23035435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.46170905" y3="-1.75942206" z3="8.57747022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35760799" y3="-2.30630751" z3="8.22856478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.71994913" y3="-1.31561655" z3="9.56534346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33595755" y3="-2.78394896" z3="8.80623784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6531063" y3="-3.5208011" z3="9.57505443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45426884" y3="-2.25876716" z3="9.2244611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93556194" y3="-3.52884883" z3="7.53224083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5070895" y3="-2.80129975" z3="6.8188925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.84963448" y3="-3.90775239" z3="7.04131944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.048279" y3="-4.68287817" z3="7.74447885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.21546486" y3="-5.19251809" z3="6.77648133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.40857794" y3="-5.4394513" z3="8.41287143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4005356" y3="-4.26023127" z3="8.31974476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86755888" y3="-3.48070276" z3="7.69010832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29584816" y3="-3.84254481" z3="9.33630566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10086569" y3="-5.11362551" z3="8.37883187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42201104" y3="-1.6718417" z3="5.82506257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15693343" y3="-0.69412794" z3="7.56583537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30132899" y3="-0.03408056" z3="7.76243212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1181046" y3="2.32224114" z3="6.45736596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.53358172" y3="2.58899762" z3="5.46761994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.32227242" y3="3.04268755" z3="6.70692016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.93011964" y3="2.43087927" z3="7.2032817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55571228" y3="0.90158425" z3="6.45993672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.35336268" y3="0.18486464" z3="6.18911984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.78656961" y3="0.80505569" z3="5.67760998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94562085" y3="0.47617672" z3="7.79435905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83960269" y3="-0.61785386" z3="7.81911015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.63104121" y3="0.7502883" z3="8.62354809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.59879048" y3="1.12420003" z3="8.10754593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.19466349" y3="2.13455525" z3="7.53368434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21656101" y3="0.87038274" z3="9.12802722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5676,2.5236,3.6216;-4.6086,2.1746,3.4956;-3.4665,3.4874,3.0886;-3.4182,2.7097,4.6996;-2.5843,1.4799,3.0875;-1.5557,1.8894,3.1298;-2.7995,1.3012,2.0156;-2.6345,.151,3.8501;-2.106,-.6302,3.2727;-3.6769,-.2053,3.9251;-2.0469,.2312,5.2574;-2.259,1.2143,5.7207;-.943,.1584,5.2132;-2.5862,-.8342,6.2304;-2.4617,-1.7594,8.5775;-3.3576,-2.3063,8.2286;-2.7199,-1.3156,9.5653;-1.336,-2.7839,8.8062;-1.6531,-3.5208,9.5751;-.4543,-2.2588,9.2245;-.9356,-3.5288,7.5322;-.5071,-2.8013,6.8189;-1.8496,-3.9078,7.0413;.0483,-4.6829,7.7445;.2155,-5.1925,6.7765;-.4086,-5.4395,8.4129;1.4005,-4.2602,8.3197;1.8676,-3.4807,7.6901;1.2958,-3.8425,9.3363;2.1009,-5.1136,8.3788;-3.422,-1.6718,5.8251;-2.1569,-.6941,7.5658;-1.3013,-.0341,7.7624;-6.1181,2.3222,6.4574;-6.5336,2.589,5.4676;-5.3223,3.0427,6.7069;-6.9301,2.4309,7.2033;-5.5557,.9016,6.4599;-6.3534,.1849,6.1891;-4.7866,.8051,5.6776;-4.9456,.4762,7.7944;-4.8396,-.6179,7.8191;-5.631,.7503,8.6235;-3.5988,1.1242,8.1075;-3.1947,2.1346,7.5337;-3.2166,.8704,9.128;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724085323393</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">0.002570375017 0.000456031657 0.037628007736 0.008514576297</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006777092 -0.000695861 0.000116296 0.000189565 0.000281472 0.000509177 0.000841805 0.000908126 0.001139268 0.001398222 0.001602443 0.002204475 0.003163139 0.003464279 0.003747909 0.004224404 0.004325055 0.005855470 0.006540742 0.006849022 0.008776149 0.010351356 0.012070173 0.013625351 0.015158131 0.018363231 0.019677286 0.023151368 0.027694648 0.031939417 0.032288498 0.032884517 0.032995077 0.035409860 0.037476074 0.042702837 0.045161698 0.046298310 0.047716104 0.048066480 0.049588396 0.050510554 0.051608378 0.052230222 0.052833997 0.054529523 0.057549501 0.057935362 0.060128668 0.063922690 0.066821056 0.068892708 0.071698854 0.074012381 0.076330907 0.076934395 0.077630375 0.081478245 0.083556118 0.088807720 0.091445363 0.098892766 0.099285762 0.100601074 0.104941084 0.108152535 0.113091921 0.113882175 0.115856148 0.122448702 0.129603396 0.135800083 0.137943189 0.138854349 0.144618631 0.149753394 0.164719668 0.167862614 0.171320733 0.172433234 0.183928880 0.185500588 0.193368365 0.202740664 0.211149104 0.213009390 0.216560300 0.234508825 0.250821021 0.258407597 0.292457386 0.311464077 0.350176377 0.369613799 0.411119395 0.451562548 0.499220246 0.514262755 0.580918261 0.605359935 0.624903129 0.637886270 0.672332722 0.736757296 0.741818888 0.750215027 0.756615322 0.769099061 0.769594012 0.773424337 0.785082112 0.786198073 0.796688934 0.799364795 0.804708866 0.810022772 0.814634471 0.838974653 0.848356812 0.849389086 0.858657002 0.863599088 0.889674107 0.896434329 0.901596600 0.905509752 0.907032084 0.907295902 0.919147950 0.960573701 1.346431761 1.475219003</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56415208" y3="2.52214687" z3="3.61571236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60577328" y3="2.17478172" z3="3.48936018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46030842" y3="3.48354032" z3="3.07922577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41621054" y3="2.71198983" z3="4.69314084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.58181399" y3="1.4749172" z3="3.08711494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55271002" y3="1.88327877" z3="3.12863888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79608055" y3="1.29162974" z3="2.01580747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63403842" y3="0.14948298" z3="3.85554748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.10561709" y3="-0.63494031" z3="3.28258337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67692411" y3="-0.20540591" z3="3.93046082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.04784323" y3="0.23615153" z3="5.26294291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.26586474" y3="1.21875611" z3="5.72513687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94367515" y3="0.16909172" z3="5.21973427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.58151413" y3="-0.82858031" z3="6.23819399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.45352668" y3="-1.74723943" z3="8.58743358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35252789" y3="-2.2932067" z3="8.24493187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.70377058" y3="-1.30433657" z3="9.57733041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32792321" y3="-2.77438579" z3="8.80759082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64215787" y3="-3.51004176" z3="9.57878818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44197204" y3="-2.25186287" z3="9.22006484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93738691" y3="-3.52240713" z3="7.53223479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5065468" y3="-2.79844468" z3="6.81666368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.85572896" y3="-3.8953286" z3="7.04492304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.03962293" y3="-4.68309208" z3="7.74138348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.19962156" y3="-5.19433693" z3="6.7730546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.4197692" y3="-5.43635605" z3="8.41174436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39708022" y3="-4.27002865" z3="8.31135122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86800016" y3="-3.49516975" z3="7.6789456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29919265" y3="-3.85014177" z3="9.32766156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09106889" y3="-5.12871508" z3="8.36928981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4113193" y3="-1.67344162" z3="5.83578224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15691853" y3="-0.67830069" z3="7.57605251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30277455" y3="-0.01816712" z3="7.76986144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.12118637" y3="2.32189696" z3="6.46074969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.53515505" y3="2.59356569" z3="5.4717415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.32743285" y3="3.041632" z3="6.7165747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.93521224" y3="2.42393633" z3="7.20456944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55602285" y3="0.90309974" z3="6.45458615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.35189941" y3="0.18803798" z3="6.1770254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.78667468" y3="0.81430062" z3="5.67289475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94642209" y3="0.46364516" z3="7.78492406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82699073" y3="-0.63473453" z3="7.78575531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.64238054" y3="0.71266029" z3="8.62038961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.60204923" y3="1.11717231" z3="8.10797562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.20095565" y3="2.13334778" z3="7.5386884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23132525" y3="0.87005892" z3="9.13332545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5642,2.5221,3.6157;-4.6058,2.1748,3.4894;-3.4603,3.4835,3.0792;-3.4162,2.712,4.6931;-2.5818,1.4749,3.0871;-1.5527,1.8833,3.1286;-2.7961,1.2916,2.0158;-2.634,.1495,3.8555;-2.1056,-.6349,3.2826;-3.6769,-.2054,3.9305;-2.0478,.2362,5.2629;-2.2659,1.2188,5.7251;-.9437,.1691,5.2197;-2.5815,-.8286,6.2382;-2.4535,-1.7472,8.5874;-3.3525,-2.2932,8.2449;-2.7038,-1.3043,9.5773;-1.3279,-2.7744,8.8076;-1.6422,-3.51,9.5788;-.442,-2.2519,9.2201;-.9374,-3.5224,7.5322;-.5065,-2.7984,6.8167;-1.8557,-3.8953,7.0449;.0396,-4.6831,7.7414;.1996,-5.1943,6.7731;-.4198,-5.4364,8.4117;1.3971,-4.27,8.3114;1.868,-3.4952,7.6789;1.2992,-3.8501,9.3277;2.0911,-5.1287,8.3693;-3.4113,-1.6734,5.8358;-2.1569,-.6783,7.5761;-1.3028,-.0182,7.7699;-6.1212,2.3219,6.4607;-6.5352,2.5936,5.4717;-5.3274,3.0416,6.7166;-6.9352,2.4239,7.2046;-5.556,.9031,6.4546;-6.3519,.188,6.177;-4.7867,.8143,5.6729;-4.9464,.4636,7.7849;-4.827,-.6347,7.7858;-5.6424,.7127,8.6204;-3.602,1.1172,8.108;-3.201,2.1333,7.5387;-3.2313,.8701,9.1333;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724095196818</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">0.003664983500 0.000639212599 0.021030189492 0.008509587291</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006787412 -0.001039062 0.000116177 0.000201564 0.000287309 0.000552352 0.000842501 0.000908154 0.001139266 0.001414673 0.001606470 0.002258195 0.003169549 0.003467207 0.003746881 0.004224515 0.004332175 0.005859638 0.006560416 0.006930756 0.008827879 0.010402535 0.012587199 0.013786872 0.015214439 0.018493778 0.019681663 0.023169010 0.027699686 0.031988717 0.032291666 0.032887987 0.033005320 0.035411954 0.037480488 0.042702864 0.045163648 0.046298118 0.047717238 0.048122550 0.049601097 0.050527588 0.051653729 0.052238991 0.052881250 0.054633681 0.057549882 0.057938240 0.060216559 0.063944341 0.066825946 0.068907358 0.071719781 0.074028026 0.076346981 0.076939026 0.077644040 0.081479628 0.083561824 0.088860069 0.091457656 0.098895631 0.099286551 0.100607156 0.104996099 0.108161664 0.113091897 0.113882181 0.115858340 0.122451378 0.129606611 0.135803134 0.137942980 0.138870529 0.144634418 0.149755977 0.164729460 0.167872187 0.171320678 0.172437601 0.183930829 0.186285319 0.193381641 0.202745181 0.211155760 0.213019619 0.216556552 0.234535920 0.250992790 0.258448682 0.292457655 0.311467102 0.350177054 0.370023372 0.411128838 0.451563934 0.499313487 0.514263472 0.580922307 0.605363848 0.624939519 0.639095211 0.672332299 0.736971420 0.741895026 0.750230517 0.756630940 0.769102303 0.769600843 0.773447890 0.785087096 0.786198282 0.796897854 0.799364732 0.804710230 0.810056171 0.814658460 0.838976448 0.848444873 0.849999668 0.858678379 0.863634262 0.889768976 0.896556941 0.901599243 0.905509846 0.907056051 0.907295747 0.919148175 0.960851712 1.346547955 1.475228630</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56036759" y3="2.52057467" z3="3.61008077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60231712" y3="2.17264571" z3="3.48713345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.4567026" y3="3.47878294" z3="3.0675054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41130244" y3="2.71730353" z3="4.68628035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57867019" y3="1.46992361" z3="3.086987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54945195" y3="1.87837908" z3="3.12588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79347358" y3="1.28102632" z3="2.01671026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63070345" y3="0.14839271" z3="3.86214059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.10105142" y3="-0.63844087" z3="3.29370097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67323956" y3="-0.20730777" z3="3.93765608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.04560214" y3="0.24182336" z3="5.26948434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.94092876" y3="0.18174895" z3="5.22626058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.57326439" y3="-0.82531898" z3="6.24621823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.44200954" y3="-1.73779432" z3="8.5987237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34539307" y3="-2.28258243" z3="8.26577565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68274039" y3="-1.291001" z3="9.58947298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31726069" y3="-2.76677192" z3="8.81124515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62683638" y3="-3.50123608" z3="9.58538952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42718478" y3="-2.24529501" z3="9.2160953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93909026" y3="-3.51541403" z3="7.53246306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50604008" y3="-2.79373074" z3="6.81601686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.86294926" y3="-3.87928293" z3="7.04865375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.02945482" y3="-4.68390269" z3="7.73573254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.18095655" y3="-5.195746" z3="6.76632591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.4331371" y3="-5.43369219" z3="8.40778986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39244712" y3="-4.28160357" z3="8.30014657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86710625" y3="-3.51090554" z3="7.66544331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30171498" y3="-3.86017103" z3="9.31652349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07965985" y3="-5.14584865" z3="8.35598586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39980938" y3="-1.67413894" z3="5.84334269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1494567" y3="-0.67368252" z3="7.58224136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30450536" y3="0.00065886" z3="7.77882295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.12726887" y3="2.31676527" z3="6.46280944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.53583288" y3="2.59785813" z3="5.4741212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33728795" y3="3.03681275" z3="6.73087186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.94576743" y3="2.40828652" z3="7.20400039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55687547" y3="0.89944012" z3="6.44582088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34855131" y3="0.18283324" z3="6.15797271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.78219813" y3="0.82105689" z3="5.66721298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95188599" y3="0.45499767" z3="7.7760897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83315534" y3="-0.63763445" z3="7.77796406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.64652788" y3="0.70370553" z3="8.60473162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.61499128" y3="1.11632121" z3="8.11097899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.21489023" y3="2.13410818" z3="7.54720053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24685348" y3="0.86430564" z3="9.13733931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5604,2.5206,3.6101;-4.6023,2.1726,3.4871;-3.4567,3.4788,3.0675;-3.4113,2.7173,4.6863;-2.5787,1.4699,3.087;-1.5495,1.8784,3.1259;-2.7935,1.281,2.0167;-2.6307,.1484,3.8621;-2.1011,-.6384,3.2937;-3.6732,-.2073,3.9377;-2.0456,.2418,5.2695;-2.2697,1.2242,5.7285;-.9409,.1817,5.2263;-2.5733,-.8253,6.2462;-2.442,-1.7378,8.5987;-3.3454,-2.2826,8.2658;-2.6827,-1.291,9.5895;-1.3173,-2.7668,8.8112;-1.6268,-3.5012,9.5854;-.4272,-2.2453,9.2161;-.9391,-3.5154,7.5325;-.506,-2.7937,6.816;-1.8629,-3.8793,7.0487;.0295,-4.6839,7.7357;.181,-5.1957,6.7663;-.4331,-5.4337,8.4078;1.3924,-4.2816,8.3001;1.8671,-3.5109,7.6654;1.3017,-3.8602,9.3165;2.0797,-5.1458,8.356;-3.3998,-1.6741,5.8433;-2.1495,-.6737,7.5822;-1.3045,.0007,7.7788;-6.1273,2.3168,6.4628;-6.5358,2.5979,5.4741;-5.3373,3.0368,6.7309;-6.9458,2.4083,7.204;-5.5569,.8994,6.4458;-6.3486,.1828,6.158;-4.7822,.8211,5.6672;-4.9519,.455,7.7761;-4.8332,-.6376,7.778;-5.6465,.7037,8.6047;-3.615,1.1163,8.111;-3.2149,2.1341,7.5472;-3.2469,.8643,9.1373;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724108016817</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">0.002845906038 0.000628599697 0.022785462804 0.008513944171</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006802310 -0.001027869 0.000116145 0.000204495 0.000292842 0.000556199 0.000842503 0.000912232 0.001139307 0.001413634 0.001606534 0.002263868 0.003170713 0.003468605 0.003747533 0.004226840 0.004335641 0.005862581 0.006564823 0.006947081 0.008835608 0.010446577 0.012841565 0.013991902 0.015278004 0.018630582 0.019685564 0.023180659 0.027717618 0.032074903 0.032321943 0.032891192 0.033025623 0.035411531 0.037490337 0.042705049 0.045167489 0.046298234 0.047725415 0.048194189 0.049608509 0.050537394 0.051704719 0.052246118 0.052943386 0.054761265 0.057553130 0.057946617 0.060331975 0.063952261 0.066835656 0.068946537 0.071750616 0.074056524 0.076382502 0.076948285 0.077669763 0.081481615 0.083567155 0.088976021 0.091475018 0.098902267 0.099288932 0.100624829 0.105112643 0.108188925 0.113091765 0.113882742 0.115859344 0.122453653 0.129607640 0.135811135 0.137944212 0.138879015 0.144669528 0.149760318 0.164733803 0.167895924 0.171320693 0.172449265 0.183933141 0.186952890 0.193400718 0.202768277 0.211178723 0.213031149 0.216555682 0.234533004 0.251038334 0.258532268 0.292459799 0.311483329 0.350176760 0.370282155 0.411147029 0.451566477 0.499464804 0.514263459 0.580923266 0.605368502 0.624973317 0.640003167 0.672331891 0.737252070 0.741972738 0.750253779 0.756644189 0.769110609 0.769602197 0.773448197 0.785105794 0.786198962 0.797017558 0.799367749 0.804714649 0.810075693 0.814712122 0.838985313 0.848480040 0.850666674 0.858710222 0.863697423 0.889901066 0.896759366 0.901605950 0.905511401 0.907087331 0.907296857 0.919153804 0.961274917 1.347110113 1.475275958</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55651697" y3="2.51756668" z3="3.60362633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59803192" y3="2.16802238" z3="3.48279225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45388602" y3="3.47226729" z3="3.05482704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.40769419" y3="2.72132405" z3="4.67846808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57392074" y3="1.46448708" z3="3.08703506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54494471" y3="1.87350117" z3="3.1242589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78801717" y3="1.26962339" z3="2.01771344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.62574242" y3="0.14689397" z3="3.86885351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09407187" y3="-0.64220701" z3="3.30540555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66807357" y3="-0.20942769" z3="3.94391366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.04374375" y3="0.24792079" z3="5.27693162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.27323761" y3="1.23025971" z3="5.73426025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.9387657" y3="0.19253947" z3="5.2361727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.56746873" y3="-0.81835135" z3="6.25546189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4338986" y3="-1.7254634" z3="8.61016461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3406063" y3="-2.26923752" z3="8.28494533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.66493254" y3="-1.28021756" z3="9.6032757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30947915" y3="-2.75784323" z3="8.81239534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.615976" y3="-3.49183555" z3="9.58834163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41469169" y3="-2.24013372" z3="9.21169526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9421357" y3="-3.50840757" z3="7.53135621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50682307" y3="-2.78958169" z3="6.81328687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.87041264" y3="-3.86544891" z3="7.05138356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.01911804" y3="-4.68415043" z3="7.72887476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.16265603" y3="-5.195342" z3="6.75792388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.44572834" y3="-5.4320251" z3="8.40147039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38757965" y3="-4.29306842" z3="8.2878976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86558079" y3="-3.5255764" z3="7.65186691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30443469" y3="-3.87196731" z3="9.30506948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06837254" y3="-5.16265484" z3="8.33999771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38463224" y3="-1.67539633" z3="5.85463958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1506645" y3="-0.65618794" z3="7.5946512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30458353" y3="0.01321894" z3="7.7871792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13595797" y3="2.31242978" z3="6.461898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.54060139" y3="2.59434363" z3="5.47205251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.35144418" y3="3.03555092" z3="6.73728317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.95989455" y3="2.3965274" z3="7.19749366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.556976" y3="0.89911493" z3="6.44275406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34349159" y3="0.17937481" z3="6.14905276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77948038" y3="0.82844815" z3="5.66662962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95350114" y3="0.45003808" z3="7.77244038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8233289" y3="-0.64601304" z3="7.75883482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65786291" y3="0.68092007" z3="8.60443105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.61847868" y3="1.11219139" z3="8.11292961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.22184598" y3="2.13608506" z3="7.55237105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26016725" y3="0.86834409" z3="9.14358205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5565,2.5176,3.6036;-4.598,2.168,3.4828;-3.4539,3.4723,3.0548;-3.4077,2.7213,4.6785;-2.5739,1.4645,3.087;-1.5449,1.8735,3.1243;-2.788,1.2696,2.0177;-2.6257,.1469,3.8689;-2.0941,-.6422,3.3054;-3.6681,-.2094,3.9439;-2.0437,.2479,5.2769;-2.2732,1.2303,5.7343;-.9388,.1925,5.2362;-2.5675,-.8184,6.2555;-2.4339,-1.7255,8.6102;-3.3406,-2.2692,8.2849;-2.6649,-1.2802,9.6033;-1.3095,-2.7578,8.8124;-1.616,-3.4918,9.5883;-.4147,-2.2401,9.2117;-.9421,-3.5084,7.5314;-.5068,-2.7896,6.8133;-1.8704,-3.8654,7.0514;.0191,-4.6842,7.7289;.1627,-5.1953,6.7579;-.4457,-5.432,8.4015;1.3876,-4.2931,8.2879;1.8656,-3.5256,7.6519;1.3044,-3.872,9.3051;2.0684,-5.1627,8.34;-3.3846,-1.6754,5.8546;-2.1507,-.6562,7.5947;-1.3046,.0132,7.7872;-6.136,2.3124,6.4619;-6.5406,2.5943,5.4721;-5.3514,3.0356,6.7373;-6.9599,2.3965,7.1975;-5.557,.8991,6.4428;-6.3435,.1794,6.1491;-4.7795,.8284,5.6666;-4.9535,.45,7.7724;-4.8233,-.646,7.7588;-5.6579,.6809,8.6044;-3.6185,1.1122,8.1129;-3.2218,2.1361,7.5524;-3.2602,.8683,9.1436;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724117015078</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">0.003279248456 0.000620393476 0.021477820521 0.008516559082</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006818134 -0.000837794 0.000117351 0.000212414 0.000301722 0.000557307 0.000842484 0.000911786 0.001140530 0.001436284 0.001606565 0.002264872 0.003171962 0.003475349 0.003751449 0.004234547 0.004361859 0.005863415 0.006573716 0.006946868 0.008840467 0.010469807 0.012929192 0.014095381 0.015345268 0.018744742 0.019691330 0.023185197 0.027735231 0.032153709 0.032402984 0.032895689 0.033055553 0.035412009 0.037504809 0.042717210 0.045170864 0.046298547 0.047737788 0.048267486 0.049610768 0.050544862 0.051734074 0.052253466 0.052973537 0.054918472 0.057553689 0.057952460 0.060463402 0.063949584 0.066852866 0.068995894 0.071783979 0.074061346 0.076428266 0.076973409 0.077715854 0.081486283 0.083569214 0.089148149 0.091496876 0.098913820 0.099291429 0.100639837 0.105232752 0.108220242 0.113092004 0.113882645 0.115862698 0.122456137 0.129608621 0.135820362 0.137944091 0.138884223 0.144707979 0.149759871 0.164735401 0.167926370 0.171321347 0.172456761 0.183938923 0.187252757 0.193426560 0.202853039 0.211194031 0.213061809 0.216586181 0.234533230 0.251076433 0.258623188 0.292459163 0.311518870 0.350187644 0.370361911 0.411153311 0.451571190 0.499562678 0.514263670 0.580932689 0.605368437 0.625021562 0.640508179 0.672331687 0.737435239 0.742067232 0.750289994 0.756663202 0.769110795 0.769603001 0.773484521 0.785123313 0.786199359 0.797099612 0.799367558 0.804717538 0.810084610 0.814800710 0.839001207 0.848500293 0.851338336 0.858763313 0.863800694 0.889923901 0.897004965 0.901610285 0.905511914 0.907115171 0.907297776 0.919153837 0.961858351 1.347977430 1.475302063</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55306851" y3="2.51261" z3="3.59637553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.5931647" y3="2.16059412" z3="3.47185015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.44998426" y3="3.46533579" z3="3.04474749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.40990285" y3="2.72071352" z3="4.67089042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.56576298" y3="1.45969833" z3="3.08840832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53791962" y3="1.8711449" z3="3.12802781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77519176" y3="1.25989736" z3="2.01913819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61759856" y3="0.14544847" z3="3.87563874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0829889" y3="-0.64525709" z3="3.3172925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.65953155" y3="-0.212347" z3="3.94915537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03927957" y3="0.25329478" z3="5.28459737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.27613074" y3="1.23512348" z3="5.7390381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93372381" y3="0.2051717" z3="5.24616923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55842151" y3="-0.81447106" z3="6.2640654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42576415" y3="-1.71393153" z3="8.62174533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33695793" y3="-2.25539356" z3="8.30480309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.64741969" y3="-1.26656339" z3="9.61623676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30236257" y3="-2.74857619" z3="8.81425026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6037783" y3="-3.48191135" z3="9.59276985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40325948" y3="-2.23212932" z3="9.20554828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94792272" y3="-3.49926207" z3="7.52947515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51191566" y3="-2.78271902" z3="6.80960617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.88138296" y3="-3.84901515" z3="7.05417044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.00608791" y3="-4.68165941" z3="7.72031739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14117821" y3="-5.19247213" z3="6.7479207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.46104559" y3="-5.42694593" z3="8.39429498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37982319" y3="-4.30094966" z3="8.27341226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86059974" y3="-3.53639865" z3="7.63586154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3042929" y3="-3.88012032" z3="9.29135493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05435373" y3="-5.17559712" z3="8.32167145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37054745" y3="-1.67687531" z3="5.86209923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.14652782" y3="-0.647859" z3="7.60310757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30733002" y3="0.03458247" z3="7.79866871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14060134" y3="2.30424604" z3="6.46383553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.54528176" y3="2.59027162" z3="5.47489688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.35772972" y3="3.02705338" z3="6.74244722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96432742" y3="2.38361669" z3="7.19971215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55893647" y3="0.89195746" z3="6.43920869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3434916" y3="0.17219592" z3="6.14213441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.78100096" y3="0.8269942" z3="5.66337899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9562712" y3="0.43966793" z3="7.76817545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82741052" y3="-0.65259217" z3="7.75728309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65841016" y3="0.67177874" z3="8.59622442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62544002" y3="1.11043643" z3="8.1147207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.23183163" y3="2.1343664" z3="7.55536384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27068805" y3="0.86730292" z3="9.14779819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5531,2.5126,3.5964;-4.5932,2.1606,3.4719;-3.45,3.4653,3.0447;-3.4099,2.7207,4.6709;-2.5658,1.4597,3.0884;-1.5379,1.8711,3.128;-2.7752,1.2599,2.0191;-2.6176,.1454,3.8756;-2.083,-.6453,3.3173;-3.6595,-.2123,3.9492;-2.0393,.2533,5.2846;-2.2761,1.2351,5.739;-.9337,.2052,5.2462;-2.5584,-.8145,6.2641;-2.4258,-1.7139,8.6217;-3.337,-2.2554,8.3048;-2.6474,-1.2666,9.6162;-1.3024,-2.7486,8.8143;-1.6038,-3.4819,9.5928;-.4033,-2.2321,9.2055;-.9479,-3.4993,7.5295;-.5119,-2.7827,6.8096;-1.8814,-3.849,7.0542;.0061,-4.6817,7.7203;.1412,-5.1925,6.7479;-.461,-5.4269,8.3943;1.3798,-4.3009,8.2734;1.8606,-3.5364,7.6359;1.3043,-3.8801,9.2914;2.0544,-5.1756,8.3217;-3.3705,-1.6769,5.8621;-2.1465,-.6479,7.6031;-1.3073,.0346,7.7987;-6.1406,2.3042,6.4638;-6.5453,2.5903,5.4749;-5.3577,3.0271,6.7424;-6.9643,2.3836,7.1997;-5.5589,.892,6.4392;-6.3435,.1722,6.1421;-4.781,.827,5.6634;-4.9563,.4397,7.7682;-4.8274,-.6526,7.7573;-5.6584,.6718,8.5962;-3.6254,1.1104,8.1147;-3.2318,2.1344,7.5554;-3.2707,.8673,9.1478;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724124747591</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">0.003083971827 0.000569649329 0.019709275858 0.008507525509</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006937329 -0.000619640 0.000117429 0.000211611 0.000300581 0.000556015 0.000842923 0.000928730 0.001140122 0.001449575 0.001619375 0.002264093 0.003172128 0.003500492 0.003764307 0.004241305 0.004367443 0.005863320 0.006576989 0.006947219 0.008839429 0.010475211 0.012939367 0.014122703 0.015375402 0.018794553 0.019692479 0.023186122 0.027744994 0.032180551 0.032482330 0.032897761 0.033088115 0.035414667 0.037521972 0.042732464 0.045173911 0.046298351 0.047745960 0.048309595 0.049610088 0.050545582 0.051748908 0.052258742 0.052991005 0.055014586 0.057556301 0.057955388 0.060556822 0.063947206 0.066858795 0.069055705 0.071808120 0.074061414 0.076455701 0.076991247 0.077763309 0.081486497 0.083576223 0.089319192 0.091522177 0.098925904 0.099292732 0.100647966 0.105314945 0.108247961 0.113092177 0.113882563 0.115868432 0.122458870 0.129608632 0.135829660 0.137946204 0.138895740 0.144742334 0.149759824 0.164736410 0.167974498 0.171321514 0.172469544 0.183949206 0.187398489 0.193437712 0.202950970 0.211197069 0.213057682 0.216593523 0.234533718 0.251143170 0.258776396 0.292458853 0.311557675 0.350200941 0.370387927 0.411156139 0.451571181 0.499620898 0.514264443 0.580941259 0.605368507 0.625040561 0.640806032 0.672332968 0.737592833 0.742143548 0.750314976 0.756679780 0.769112145 0.769603170 0.773558126 0.785143247 0.786199487 0.797155346 0.799367971 0.804721180 0.810088200 0.814893263 0.839007075 0.848506306 0.851822821 0.858802532 0.863903230 0.889924994 0.897207185 0.901615138 0.905512461 0.907131507 0.907297730 0.919160900 0.962434811 1.348715515 1.475326923</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55068632" y3="2.50682913" z3="3.58595858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.58884526" y3="2.149638" z3="3.45855009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.4487189" y3="3.45677015" z3="3.02877052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41317246" y3="2.72231495" z3="4.66010491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55699079" y3="1.45477277" z3="3.08864162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53074299" y3="1.86993273" z3="3.13207362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75972884" y3="1.24922096" z3="2.01911308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60881517" y3="0.14404311" z3="3.88172075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.06996779" y3="-0.64796066" z3="3.32926623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.65014838" y3="-0.21594352" z3="3.95294871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.036476" y3="0.25974942" z3="5.29242465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.28010254" y3="1.24173393" z3="5.74319736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93066241" y3="0.21734368" z3="5.25800136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55320461" y3="-0.80788614" z3="6.27307002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41790877" y3="-1.7042117" z3="8.63244293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33282798" y3="-2.2434882" z3="8.32289346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63060439" y3="-1.25606195" z3="9.62814523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2970894" y3="-2.7434821" z3="8.81698335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59653094" y3="-3.47679528" z3="9.59625855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39366561" y3="-2.23142198" z3="9.20370952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95344777" y3="-3.49375835" z3="7.52920831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51659577" y3="-2.7781408" z3="6.80911803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.89115798" y3="-3.83586341" z3="7.05717148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00530472" y3="-4.6819809" z3="7.71259872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12146894" y3="-5.19169065" z3="6.73853011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.47255485" y3="-5.42594223" z3="8.38786381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37345423" y3="-4.30940283" z3="8.25843807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85452971" y3="-3.54679943" z3="7.61884581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30568215" y3="-3.88905932" z3="9.27711385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04369125" y3="-5.18743565" z3="8.30223521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.36129109" y3="-1.67400374" z3="5.87210686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.14258399" y3="-0.63724292" z3="7.61262594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30460918" y3="0.04245534" z3="7.80580832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15156171" y3="2.29745456" z3="6.4656031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.5549751" y3="2.58366601" z3="5.47644063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37515536" y3="3.02635794" z3="6.75018733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97933252" y3="2.36672641" z3="7.19929215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55777093" y3="0.88986056" z3="6.43758292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33481508" y3="0.16314431" z3="6.13334059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77449118" y3="0.83478096" z3="5.66497169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95695941" y3="0.43863944" z3="7.76759724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81623241" y3="-0.65550581" z3="7.74821655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66741931" y3="0.65810856" z3="8.59662384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.63115352" y3="1.11499242" z3="8.11881665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.23995852" y3="2.14177756" z3="7.56063821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27853511" y3="0.87422087" z3="9.1526383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5507,2.5068,3.586;-4.5888,2.1496,3.4586;-3.4487,3.4568,3.0288;-3.4132,2.7223,4.6601;-2.557,1.4548,3.0886;-1.5307,1.8699,3.1321;-2.7597,1.2492,2.0191;-2.6088,.144,3.8817;-2.07,-.648,3.3293;-3.6501,-.2159,3.9529;-2.0365,.2597,5.2924;-2.2801,1.2417,5.7432;-.9307,.2173,5.258;-2.5532,-.8079,6.2731;-2.4179,-1.7042,8.6324;-3.3328,-2.2435,8.3229;-2.6306,-1.2561,9.6281;-1.2971,-2.7435,8.817;-1.5965,-3.4768,9.5963;-.3937,-2.2314,9.2037;-.9534,-3.4938,7.5292;-.5166,-2.7781,6.8091;-1.8912,-3.8359,7.0572;-.0053,-4.682,7.7126;.1215,-5.1917,6.7385;-.4726,-5.4259,8.3879;1.3735,-4.3094,8.2584;1.8545,-3.5468,7.6188;1.3057,-3.8891,9.2771;2.0437,-5.1874,8.3022;-3.3613,-1.674,5.8721;-2.1426,-.6372,7.6126;-1.3046,.0425,7.8058;-6.1516,2.2975,6.4656;-6.555,2.5837,5.4764;-5.3752,3.0264,6.7502;-6.9793,2.3667,7.1993;-5.5578,.8899,6.4376;-6.3348,.1631,6.1333;-4.7745,.8348,5.665;-4.957,.4386,7.7676;-4.8162,-.6555,7.7482;-5.6674,.6581,8.5966;-3.6312,1.115,8.1188;-3.24,2.1418,7.5606;-3.2785,.8742,9.1526;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724129455683</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">0.002309048936 0.000449268928 0.020259722129 0.008512283197</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007018781 -0.000540601 0.000119229 0.000212729 0.000304965 0.000572633 0.000845685 0.001000446 0.001139828 0.001469102 0.001673518 0.002273610 0.003173312 0.003522593 0.003767299 0.004241962 0.004377377 0.005863577 0.006576764 0.006948673 0.008841550 0.010474694 0.012940636 0.014160003 0.015385834 0.018808876 0.019694931 0.023186527 0.027747761 0.032183825 0.032530561 0.032899382 0.033118611 0.035419341 0.037527542 0.042740279 0.045174699 0.046298145 0.047749116 0.048339954 0.049609702 0.050548047 0.051761047 0.052261175 0.053006846 0.055090601 0.057556029 0.057960287 0.060621660 0.063944674 0.066866709 0.069085591 0.071822719 0.074060263 0.076463852 0.077002931 0.077787023 0.081487899 0.083593657 0.089437312 0.091547939 0.098933232 0.099293666 0.100647370 0.105366791 0.108254037 0.113092402 0.113882764 0.115883537 0.122459677 0.129609077 0.135834209 0.137945232 0.138918241 0.144756562 0.149760749 0.164737924 0.168026199 0.171322431 0.172477706 0.183951746 0.187452131 0.193440141 0.203058601 0.211196717 0.213051552 0.216591292 0.234544181 0.251311849 0.258926152 0.292459873 0.311591720 0.350211825 0.370387473 0.411156691 0.451571467 0.499659942 0.514265754 0.580957302 0.605368405 0.625068608 0.640930349 0.672338538 0.737692414 0.742215015 0.750335690 0.756690472 0.769112192 0.769603116 0.773600484 0.785159571 0.786199514 0.797266563 0.799367874 0.804722932 0.810088635 0.814951628 0.839017053 0.848508442 0.852346296 0.858858281 0.864003101 0.889942442 0.897310799 0.901615977 0.905513262 0.907174262 0.907297594 0.919160384 0.962840715 1.348899704 1.475339902</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.54870944" y3="2.50208347" z3="3.57709023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.58485086" y3="2.13982412" z3="3.44720174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.44831161" y3="3.44969596" z3="3.01580898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41665334" y3="2.7233712" z3="4.65061415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.54839489" y3="1.45173658" z3="3.08964414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52398503" y3="1.87128008" z3="3.13622769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74493386" y3="1.24012858" z3="2.0200435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59935422" y3="0.14467234" z3="3.88905225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05507481" y3="-0.64832276" z3="3.34321549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63988602" y3="-0.21836718" z3="3.95693662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03411918" y3="0.26929409" z3="5.30186635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.28894802" y3="1.25024339" z3="5.74958569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92746671" y3="0.23721461" z3="5.27278838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54556287" y3="-0.80026927" z3="6.28290441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40974518" y3="-1.69418831" z3="8.64288398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32916372" y3="-2.22942897" z3="8.33932481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61349315" y3="-1.24648181" z3="9.64064951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29195666" y3="-2.73873952" z3="8.81812663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59138695" y3="-3.47286736" z3="9.59662397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38429139" y3="-2.2320591" z3="9.20224125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95738274" y3="-3.48749185" z3="7.52687891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51820777" y3="-2.77274651" z3="6.80723315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.89885068" y3="-3.8218148" z3="7.05670502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01576564" y3="-4.68214046" z3="7.70360927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10348408" y3="-5.19054403" z3="6.72789298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.48455082" y3="-5.42485011" z3="8.37925325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36814101" y3="-4.31976112" z3="8.24392149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85112816" y3="-3.55851793" z3="7.6041359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30818364" y3="-3.90170802" z3="9.26410549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03308252" y3="-5.20241215" z3="8.28197549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.34913866" y3="-1.6708905" z3="5.88246837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13867844" y3="-0.62642286" z3="7.62301275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30464549" y3="0.06107594" z3="7.81792671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15621036" y3="2.28840631" z3="6.46007118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.564119" y3="2.56906943" z3="5.47122501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37993527" y3="3.01768538" z3="6.73785028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.9801244" y3="2.36204321" z3="7.1949501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.56249719" y3="0.88217011" z3="6.43812045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34060646" y3="0.15730639" z3="6.14046562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.78361876" y3="0.82230635" z3="5.66452146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95921914" y3="0.43417965" z3="7.7682934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81967298" y3="-0.6570295" z3="7.75459916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.6669477" y3="0.65716492" z3="8.59427697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.63576903" y3="1.1146065" z3="8.12113428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.24836809" y3="2.1429121" z3="7.56282981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2873917" y3="0.87903965" z3="9.15760197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5487,2.5021,3.5771;-4.5849,2.1398,3.4472;-3.4483,3.4497,3.0158;-3.4167,2.7234,4.6506;-2.5484,1.4517,3.0896;-1.524,1.8713,3.1362;-2.7449,1.2401,2.02;-2.5994,.1447,3.8891;-2.0551,-.6483,3.3432;-3.6399,-.2184,3.9569;-2.0341,.2693,5.3019;-2.2889,1.2502,5.7496;-.9275,.2372,5.2728;-2.5456,-.8003,6.2829;-2.4097,-1.6942,8.6429;-3.3292,-2.2294,8.3393;-2.6135,-1.2465,9.6406;-1.292,-2.7387,8.8181;-1.5914,-3.4729,9.5966;-.3843,-2.2321,9.2022;-.9574,-3.4875,7.5269;-.5182,-2.7727,6.8072;-1.8989,-3.8218,7.0567;-.0158,-4.6821,7.7036;.1035,-5.1905,6.7279;-.4846,-5.4249,8.3793;1.3681,-4.3198,8.2439;1.8511,-3.5585,7.6041;1.3082,-3.9017,9.2641;2.0331,-5.2024,8.282;-3.3491,-1.6709,5.8825;-2.1387,-.6264,7.623;-1.3046,.0611,7.8179;-6.1562,2.2884,6.4601;-6.5641,2.5691,5.4712;-5.3799,3.0177,6.7379;-6.9801,2.362,7.195;-5.5625,.8822,6.4381;-6.3406,.1573,6.1405;-4.7836,.8223,5.6645;-4.9592,.4342,7.7683;-4.8197,-.657,7.7546;-5.6669,.6572,8.5943;-3.6358,1.1146,8.1211;-3.2484,2.1429,7.5628;-3.2874,.879,9.1576;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724126563760</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">0.002247239108 0.000470108966 0.022237065970 0.008515108901</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007022218 -0.000599366 0.000120510 0.000211912 0.000315438 0.000569413 0.000847426 0.001037218 0.001141516 0.001493288 0.001806199 0.002350516 0.003176831 0.003527840 0.003770334 0.004256042 0.004578432 0.005863141 0.006603461 0.006957369 0.008849133 0.010492413 0.012940650 0.014240930 0.015398505 0.018807276 0.019696696 0.023187938 0.027747504 0.032183545 0.032539907 0.032899056 0.033120605 0.035423764 0.037526650 0.042738897 0.045175101 0.046298404 0.047749943 0.048354229 0.049609908 0.050552384 0.051775925 0.052263446 0.053042722 0.055112433 0.057558668 0.057964529 0.060632216 0.063944074 0.066864403 0.069087775 0.071826654 0.074060391 0.076462736 0.077001044 0.077785488 0.081487491 0.083666407 0.089484472 0.091565155 0.098935762 0.099296264 0.100654827 0.105388155 0.108253901 0.113092631 0.113883032 0.115902200 0.122459635 0.129609114 0.135833438 0.137944654 0.138963913 0.144758734 0.149760528 0.164754890 0.168118090 0.171322361 0.172493990 0.183952923 0.187461698 0.193440480 0.203242438 0.211201455 0.213075185 0.216732964 0.234613677 0.251676410 0.259319400 0.292459848 0.311640081 0.350217315 0.370422573 0.411162226 0.451571184 0.499691398 0.514265877 0.580958299 0.605368331 0.625068448 0.640980535 0.672361935 0.737797805 0.742283167 0.750344930 0.756690249 0.769113136 0.769603848 0.773661568 0.785162208 0.786200771 0.797499136 0.799368704 0.804724767 0.810093326 0.814975463 0.839018067 0.848508597 0.852840266 0.858872139 0.864097142 0.890064768 0.897339163 0.901615945 0.905512986 0.907245370 0.907320877 0.919170588 0.963010243 1.348909986 1.475351322</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.54728001" y3="2.49585423" z3="3.57122348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.58161459" y3="2.12981661" z3="3.43788656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.44762941" y3="3.44219002" z3="3.00819144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42045053" y3="2.71997961" z3="4.64451873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.54148465" y3="1.44803389" z3="3.09047533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51871635" y3="1.87122428" z3="3.13972447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.73322081" y3="1.2328159" z3="2.02098662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59084482" y3="0.14331093" z3="3.89308458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04163226" y3="-0.64901859" z3="3.35171524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63033285" y3="-0.22338228" z3="3.95790167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03123899" y3="0.27399214" z3="5.30731465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.29160466" y3="1.25397492" z3="5.75244305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92492385" y3="0.24669103" z3="5.28161221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54026949" y3="-0.79540204" z3="6.2890051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40600033" y3="-1.68211139" z3="8.65191566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3282298" y3="-2.21632397" z3="8.35545297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60194193" y3="-1.23388229" z3="9.65067905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28902035" y3="-2.72833246" z3="8.81872045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58462485" y3="-3.46269205" z3="9.59869214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37807914" y3="-2.22348575" z3="9.19731137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96446815" y3="-3.47618161" z3="7.52420218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52266611" y3="-2.76309379" z3="6.80447785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.90988328" y3="-3.80244647" z3="7.05647103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.03076559" y3="-4.677692" z3="7.69470281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08139997" y3="-5.18447296" z3="6.71742431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.50258535" y3="-5.41861642" z3="8.37020426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35713939" y3="-4.32615048" z3="8.23109823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.84339959" y3="-3.56709449" z3="7.5910805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30322617" y3="-3.90962861" z3="9.25204438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01590028" y3="-5.21339861" z3="8.26558388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.33575358" y3="-1.6729681" z3="5.88779854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13981639" y3="-0.61361612" z3="7.63102004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30656145" y3="0.0732188" z3="7.82441212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16162352" y3="2.27625922" z3="6.46188985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56429652" y3="2.55677055" z3="5.47050504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39181651" y3="3.01267495" z3="6.7473227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.99249753" y3="2.33980614" z3="7.1934509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.5559091" y3="0.87312214" z3="6.43829093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32572639" y3="0.13836181" z3="6.1311697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.76819041" y3="0.82471093" z3="5.66821755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.956769" y3="0.42936309" z3="7.7719096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81256636" y3="-0.66342999" z3="7.75771314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66995445" y3="0.64929034" z3="8.59734779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.63450493" y3="1.11456333" z3="8.12389769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.25135216" y3="2.14382921" z3="7.56388857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28818774" y3="0.88402264" z3="9.16290985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5473,2.4959,3.5712;-4.5816,2.1298,3.4379;-3.4476,3.4422,3.0082;-3.4205,2.72,4.6445;-2.5415,1.448,3.0905;-1.5187,1.8712,3.1397;-2.7332,1.2328,2.021;-2.5908,.1433,3.8931;-2.0416,-.649,3.3517;-3.6303,-.2234,3.9579;-2.0312,.274,5.3073;-2.2916,1.254,5.7524;-.9249,.2467,5.2816;-2.5403,-.7954,6.289;-2.406,-1.6821,8.6519;-3.3282,-2.2163,8.3555;-2.6019,-1.2339,9.6507;-1.289,-2.7283,8.8187;-1.5846,-3.4627,9.5987;-.3781,-2.2235,9.1973;-.9645,-3.4762,7.5242;-.5227,-2.7631,6.8045;-1.9099,-3.8024,7.0565;-.0308,-4.6777,7.6947;.0814,-5.1845,6.7174;-.5026,-5.4186,8.3702;1.3571,-4.3262,8.2311;1.8434,-3.5671,7.5911;1.3032,-3.9096,9.252;2.0159,-5.2134,8.2656;-3.3358,-1.673,5.8878;-2.1398,-.6136,7.631;-1.3066,.0732,7.8244;-6.1616,2.2763,6.4619;-6.5643,2.5568,5.4705;-5.3918,3.0127,6.7473;-6.9925,2.3398,7.1935;-5.5559,.8731,6.4383;-6.3257,.1384,6.1312;-4.7682,.8247,5.6682;-4.9568,.4294,7.7719;-4.8126,-.6634,7.7577;-5.67,.6493,8.5973;-3.6345,1.1146,8.1239;-3.2514,2.1438,7.5639;-3.2882,.884,9.1629;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724122879756</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">0.001823221152 0.000433712437 0.022993451971 0.008511126189</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007254248 -0.000396845 0.000120220 0.000224041 0.000328250 0.000568690 0.000853814 0.001070249 0.001142098 0.001499314 0.001974121 0.002397312 0.003186189 0.003527300 0.003775818 0.004268065 0.004733050 0.005869512 0.006747779 0.006962026 0.008872812 0.010529775 0.012941037 0.014315844 0.015425871 0.018806430 0.019696130 0.023191949 0.027746984 0.032196611 0.032545058 0.032898884 0.033122814 0.035425523 0.037528037 0.042738487 0.045175918 0.046299434 0.047750427 0.048355514 0.049610079 0.050558161 0.051784065 0.052274277 0.053059504 0.055139853 0.057559398 0.057963684 0.060637047 0.063946363 0.066865559 0.069086534 0.071825875 0.074059134 0.076467436 0.077005480 0.077788330 0.081489147 0.083747076 0.089508622 0.091572963 0.098936829 0.099297707 0.100670765 0.105400218 0.108253699 0.113092328 0.113882912 0.115925143 0.122459910 0.129609783 0.135834609 0.137944227 0.139039383 0.144758903 0.149761493 0.164778827 0.168211505 0.171323221 0.172497707 0.183954361 0.187496661 0.193440335 0.203465551 0.211209698 0.213085567 0.216875574 0.234775485 0.252004406 0.259595474 0.292462381 0.311686944 0.350218418 0.370634158 0.411165697 0.451571099 0.499716087 0.514266565 0.580958677 0.605368456 0.625071090 0.640990324 0.672402302 0.737836946 0.742318726 0.750347245 0.756692046 0.769113276 0.769607250 0.773779319 0.785162581 0.786200888 0.797708968 0.799370428 0.804726137 0.810101079 0.814984209 0.839029014 0.848509615 0.853202165 0.858883509 0.864148212 0.890418948 0.897343097 0.901616505 0.905514028 0.907255566 0.907370390 0.919170096 0.963136061 1.349075965 1.475355162</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55014011" y3="2.49264091" z3="3.56588794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.5810773" y3="2.11576974" z3="3.43453184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45933234" y3="3.43686572" z3="2.99666958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42513757" y3="2.72514405" z3="4.6382121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.53464383" y3="1.45097413" z3="3.09174821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51525867" y3="1.88200789" z3="3.1441051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.72076803" y3="1.23164238" z3="2.02194142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57757603" y3="0.14766344" z3="3.8970734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01863881" y3="-0.64145555" z3="3.36051432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.61440264" y3="-0.22735254" z3="3.95694362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.0273864" y3="0.28550742" z3="5.31439346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.29873734" y3="1.26484756" z3="5.75621797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92025224" y3="0.26747561" z3="5.29608298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.53534537" y3="-0.78565702" z3="6.29500359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39787785" y3="-1.67444596" z3="8.65821533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32341641" y3="-2.20610596" z3="8.36701126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58756281" y3="-1.22489973" z3="9.6576693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28355215" y3="-2.72432542" z3="8.82012829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57722483" y3="-3.45631029" z3="9.60309097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36835946" y3="-2.22183959" z3="9.19236823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96978422" y3="-3.4754629" z3="7.52453947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52844446" y3="-2.76549705" z3="6.8013372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.9193026" y3="-3.79794634" z3="7.06267476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.04170194" y3="-4.68160573" z3="7.6904301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06234836" y3="-5.18921351" z3="6.71235111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.51422905" y3="-5.41969705" z3="8.36869151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35111797" y3="-4.33730726" z3="8.21916953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83833863" y3="-3.58152311" z3="7.5758373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30481569" y3="-3.91951273" z3="9.2403333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00505128" y3="-5.22815158" z3="8.25068955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.33292622" y3="-1.66080667" z3="5.89334698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13307148" y3="-0.60715089" z3="7.6359759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30282151" y3="0.08372674" z3="7.83041206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16445713" y3="2.26457737" z3="6.452487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.5708284" y3="2.53675333" z3="5.46059495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39500993" y3="3.00152442" z3="6.72949267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.99167201" y3="2.33505491" z3="7.18433066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55927128" y3="0.86310715" z3="6.44019424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33052448" y3="0.130108" z3="6.14469964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77775332" y3="0.80414387" z3="5.66945055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95711216" y3="0.4282024" z3="7.7750846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8080666" y3="-0.66355067" z3="7.7664208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67154103" y3="0.64903478" z3="8.59827327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.63918071" y3="1.12102671" z3="8.12825042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.25924331" y3="2.15158047" z3="7.56844388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29200871" y3="0.8908948" z3="9.1665679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5501,2.4926,3.5659;-4.5811,2.1158,3.4345;-3.4593,3.4369,2.9967;-3.4251,2.7251,4.6382;-2.5346,1.451,3.0917;-1.5153,1.882,3.1441;-2.7208,1.2316,2.0219;-2.5776,.1477,3.8971;-2.0186,-.6415,3.3605;-3.6144,-.2274,3.9569;-2.0274,.2855,5.3144;-2.2987,1.2648,5.7562;-.9203,.2675,5.2961;-2.5353,-.7857,6.295;-2.3979,-1.6744,8.6582;-3.3234,-2.2061,8.367;-2.5876,-1.2249,9.6577;-1.2836,-2.7243,8.8201;-1.5772,-3.4563,9.6031;-.3684,-2.2218,9.1924;-.9698,-3.4755,7.5245;-.5284,-2.7655,6.8013;-1.9193,-3.7979,7.0627;-.0417,-4.6816,7.6904;.0623,-5.1892,6.7124;-.5142,-5.4197,8.3687;1.3511,-4.3373,8.2192;1.8383,-3.5815,7.5758;1.3048,-3.9195,9.2403;2.0051,-5.2282,8.2507;-3.3329,-1.6608,5.8933;-2.1331,-.6072,7.636;-1.3028,.0837,7.8304;-6.1645,2.2646,6.4525;-6.5708,2.5368,5.4606;-5.395,3.0015,6.7295;-6.9917,2.3351,7.1843;-5.5593,.8631,6.4402;-6.3305,.1301,6.1447;-4.7778,.8041,5.6695;-4.9571,.4282,7.7751;-4.8081,-.6636,7.7664;-5.6715,.649,8.5983;-3.6392,1.121,8.1283;-3.2592,2.1516,7.5684;-3.292,.8909,9.1666;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724118903693</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">0.001615102889 0.000365055544 0.021837037310 0.008520513103</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007299660 -0.000350212 0.000123199 0.000227769 0.000322449 0.000569038 0.000852506 0.001067713 0.001140363 0.001498575 0.002113049 0.002466875 0.003192406 0.003528764 0.003871053 0.004283262 0.004717343 0.005878715 0.006774612 0.006970675 0.008871159 0.010542441 0.012947513 0.014307461 0.015471965 0.018814857 0.019700339 0.023190797 0.027753128 0.032213207 0.032551734 0.032898679 0.033128857 0.035425296 0.037527455 0.042738399 0.045175722 0.046299531 0.047752312 0.048356821 0.049610386 0.050556853 0.051783249 0.052275445 0.053057935 0.055138275 0.057562123 0.057963287 0.060652672 0.063950446 0.066866969 0.069086739 0.071827188 0.074059021 0.076469327 0.077022249 0.077788646 0.081495002 0.083791502 0.089519523 0.091572809 0.098936476 0.099299332 0.100682335 0.105399198 0.108254329 0.113092157 0.113884631 0.115930472 0.122460479 0.129611299 0.135834112 0.137944029 0.139074688 0.144760939 0.149768989 0.164790289 0.168288233 0.171326511 0.172501016 0.183956025 0.187625425 0.193445170 0.203697126 0.211215431 0.213092875 0.216999515 0.234799128 0.252119630 0.259768616 0.292482099 0.311699204 0.350218535 0.370938273 0.411166168 0.451575744 0.499736246 0.514299129 0.580964086 0.605368617 0.625087811 0.641142092 0.672465152 0.737846124 0.742318309 0.750349262 0.756695588 0.769119203 0.769617521 0.773900891 0.785167314 0.786205334 0.797779370 0.799390839 0.804727702 0.810104482 0.814985083 0.839052270 0.848510218 0.853260244 0.858887275 0.864146714 0.890714856 0.897349960 0.901617886 0.905518392 0.907264825 0.907422363 0.919169381 0.963190166 1.349095906 1.475367577</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56187435" y3="2.48810489" z3="3.56802806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.58848817" y3="2.10338025" z3="3.42818014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47623469" y3="3.43559748" z3="3.00607411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.44587581" y3="2.71399196" z3="4.6415048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.53352426" y3="1.45897804" z3="3.09460305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51889183" y3="1.90073607" z3="3.15156848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.71352465" y3="1.24009899" z3="2.02382694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56525526" y3="0.15352062" z3="3.89681895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.99680177" y3="-0.62817593" z3="3.35975914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.59843394" y3="-0.2323226" z3="3.95339639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.02042533" y3="0.2937169" z3="5.31588858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.29562684" y3="1.27202281" z3="5.75644153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.91369881" y3="0.2785272" z3="5.30189932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.52838089" y3="-0.77753504" z3="6.2963302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39266561" y3="-1.66555061" z3="8.65987822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32114095" y3="-2.19313001" z3="8.37064573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5779032" y3="-1.21584392" z3="9.65998695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28291673" y3="-2.72149586" z3="8.81939948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57867983" y3="-3.45036166" z3="9.60436206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36391083" y3="-2.22376238" z3="9.18836895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.97663246" y3="-3.4782376" z3="7.52552064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53533156" y3="-2.77266666" z3="6.79799997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.92896283" y3="-3.79895572" z3="7.06850293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.05259196" y3="-4.68760934" z3="7.69226622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.04508925" y3="-5.19964324" z3="6.71593956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.52493483" y3="-5.42123662" z3="8.37565091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34435251" y3="-4.34745552" z3="8.21299522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83163419" y3="-3.59575332" z3="7.56493509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30502144" y3="-3.92651535" z3="9.23314896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99464089" y3="-5.24106663" z3="8.24380854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.32498406" y3="-1.65381745" z3="5.89553098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.12741984" y3="-0.5971444" z3="7.6384077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29555877" y3="0.0912082" z3="7.83235064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.17244391" y3="2.25220787" z3="6.44589358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.57805866" y3="2.51535762" z3="5.45110812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.41038217" y3="2.99995373" z3="6.72141237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.00410713" y3="2.3180536" z3="7.17560697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55303021" y3="0.85489738" z3="6.44078138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31579687" y3="0.10993295" z3="6.14204442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.76457612" y3="0.80340518" z3="5.67209326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95137774" y3="0.43122904" z3="7.77993103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80381282" y3="-0.65928111" z3="7.78220466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66377707" y3="0.66024184" z3="8.60073168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.63326998" y3="1.12483875" z3="8.12586333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.25902415" y3="2.15513599" z3="7.56088595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28438019" y3="0.90287983" z3="9.16531305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5619,2.4881,3.568;-4.5885,2.1034,3.4282;-3.4762,3.4356,3.0061;-3.4459,2.714,4.6415;-2.5335,1.459,3.0946;-1.5189,1.9007,3.1516;-2.7135,1.2401,2.0238;-2.5653,.1535,3.8968;-1.9968,-.6282,3.3598;-3.5984,-.2323,3.9534;-2.0204,.2937,5.3159;-2.2956,1.272,5.7564;-.9137,.2785,5.3019;-2.5284,-.7775,6.2963;-2.3927,-1.6656,8.6599;-3.3211,-2.1931,8.3706;-2.5779,-1.2158,9.66;-1.2829,-2.7215,8.8194;-1.5787,-3.4504,9.6044;-.3639,-2.2238,9.1884;-.9766,-3.4782,7.5255;-.5353,-2.7727,6.798;-1.929,-3.799,7.0685;-.0526,-4.6876,7.6923;.0451,-5.1996,6.7159;-.5249,-5.4212,8.3757;1.3444,-4.3475,8.213;1.8316,-3.5958,7.5649;1.305,-3.9265,9.2331;1.9946,-5.2411,8.2438;-3.325,-1.6538,5.8955;-2.1274,-.5971,7.6384;-1.2956,.0912,7.8324;-6.1724,2.2522,6.4459;-6.5781,2.5154,5.4511;-5.4104,3,6.7214;-7.0041,2.3181,7.1756;-5.553,.8549,6.4408;-6.3158,.1099,6.142;-4.7646,.8034,5.6721;-4.9514,.4312,7.7799;-4.8038,-.6593,7.7822;-5.6638,.6602,8.6007;-3.6333,1.1248,8.1259;-3.259,2.1551,7.5609;-3.2844,.9029,9.1653;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724109187649</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">0.002265368123 0.000434169259 0.029102925067 0.008500687274</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007385457 -0.000541935 0.000125869 0.000170187 0.000323194 0.000576486 0.000854497 0.001093379 0.001137806 0.001499119 0.002181172 0.002495906 0.003195787 0.003548768 0.004173426 0.004384533 0.004857658 0.005885539 0.006791951 0.007067656 0.008898621 0.010542122 0.012952632 0.014326951 0.015515681 0.018824558 0.019699622 0.023193348 0.027762188 0.032225331 0.032589725 0.032898745 0.033128524 0.035425426 0.037527251 0.042738204 0.045176161 0.046299897 0.047752598 0.048358823 0.049612237 0.050557486 0.051784447 0.052275406 0.053057147 0.055140964 0.057569032 0.057965401 0.060703385 0.063969726 0.066868500 0.069083767 0.071827410 0.074061708 0.076471829 0.077018836 0.077789072 0.081496308 0.083787153 0.089526453 0.091573412 0.098936365 0.099300770 0.100688880 0.105400660 0.108253378 0.113092044 0.113885699 0.115933420 0.122462165 0.129611221 0.135839937 0.137945004 0.139090877 0.144768882 0.149770171 0.164800980 0.168299810 0.171344356 0.172500427 0.183967983 0.187933021 0.193451466 0.203905189 0.211225932 0.213088829 0.217001035 0.234838317 0.252103444 0.259819160 0.292484820 0.311710313 0.350229217 0.371418349 0.411166780 0.451614152 0.499755670 0.514330094 0.580979232 0.605372854 0.625087667 0.641613495 0.672509618 0.737892365 0.742343663 0.750348911 0.756710804 0.769144979 0.769617171 0.773994178 0.785172317 0.786213184 0.797781820 0.799416075 0.804729179 0.810104442 0.814988720 0.839084351 0.848510707 0.853259481 0.858905632 0.864187449 0.890968481 0.897355222 0.901623042 0.905518591 0.907297828 0.907428181 0.919169508 0.963239535 1.349124067 1.475367535</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.57787803" y3="2.48506475" z3="3.57678041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59970412" y3="2.08630278" z3="3.43651192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.50533762" y3="3.43605935" z3="3.01594196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46328513" y3="2.71095516" z3="4.6516955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.53723402" y3="1.47050804" z3="3.0986711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52776447" y3="1.92367194" z3="3.15967525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.71335295" y3="1.25637506" z3="2.02636615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55537446" y3="0.1597403" z3="3.89266888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97837993" y3="-0.61246548" z3="3.35085986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.58452288" y3="-0.23738331" z3="3.94646704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.01277954" y3="0.29781258" z3="5.31280613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.29153664" y3="1.27454341" z3="5.75492343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.90568112" y3="0.28604057" z3="5.3003185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.5192874" y3="-0.77685677" z3="6.2903604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39279645" y3="-1.65977869" z3="8.65695804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3201954" y3="-2.18906977" z3="8.36835815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.57921732" y3="-1.20877455" z3="9.65597126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28285778" y3="-2.71379462" z3="8.81810241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5755508" y3="-3.43898307" z3="9.60793427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36284427" y3="-2.21390193" z3="9.1812091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98181033" y3="-3.47589061" z3="7.52600288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53788309" y3="-2.77486992" z3="6.79576685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.93645849" y3="-3.79294733" z3="7.07082198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.06357078" y3="-4.68937865" z3="7.69643556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.03056665" y3="-5.20617148" z3="6.72238099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53905198" y3="-5.41766116" z3="8.38334345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.33500471" y3="-4.35335763" z3="8.21479636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.82583108" y3="-3.60748917" z3="7.56245697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29757236" y3="-3.92633583" z3="9.23217938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98079038" y3="-5.25007986" z3="8.25085081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30665268" y3="-1.6594224" z3="5.88523075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.12729135" y3="-0.59221894" z3="7.63475436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29571725" y3="0.09739875" z3="7.83072636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16133247" y3="2.24213791" z3="6.43954013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56447431" y3="2.50373181" z3="5.44327278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3964222" y3="2.98529719" z3="6.71403335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.99218231" y3="2.31404574" z3="7.16800317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.54965764" y3="0.84356493" z3="6.44220612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31691006" y3="0.10314864" z3="6.15389279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.76693303" y3="0.77955277" z3="5.67266614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94620881" y3="0.42808932" z3="7.78283038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.79824795" y3="-0.664523" z3="7.79040649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66044008" y3="0.66123765" z3="8.60446407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62627513" y3="1.1251338" z3="8.12206251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.25514692" y3="2.15499275" z3="7.55384075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27548681" y3="0.9064052" z3="9.16234306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5779,2.4851,3.5768;-4.5997,2.0863,3.4365;-3.5053,3.4361,3.0159;-3.4633,2.711,4.6517;-2.5372,1.4705,3.0987;-1.5278,1.9237,3.1597;-2.7134,1.2564,2.0264;-2.5554,.1597,3.8927;-1.9784,-.6125,3.3509;-3.5845,-.2374,3.9465;-2.0128,.2978,5.3128;-2.2915,1.2745,5.7549;-.9057,.286,5.3003;-2.5193,-.7769,6.2904;-2.3928,-1.6598,8.657;-3.3202,-2.1891,8.3684;-2.5792,-1.2088,9.656;-1.2829,-2.7138,8.8181;-1.5756,-3.439,9.6079;-.3628,-2.2139,9.1812;-.9818,-3.4759,7.526;-.5379,-2.7749,6.7958;-1.9365,-3.7929,7.0708;-.0636,-4.6894,7.6964;.0306,-5.2062,6.7224;-.5391,-5.4177,8.3833;1.335,-4.3534,8.2148;1.8258,-3.6075,7.5625;1.2976,-3.9263,9.2322;1.9808,-5.2501,8.2509;-3.3067,-1.6594,5.8852;-2.1273,-.5922,7.6348;-1.2957,.0974,7.8307;-6.1613,2.2421,6.4395;-6.5645,2.5037,5.4433;-5.3964,2.9853,6.714;-6.9922,2.314,7.168;-5.5497,.8436,6.4422;-6.3169,.1031,6.1539;-4.7669,.7796,5.6727;-4.9462,.4281,7.7828;-4.7982,-.6645,7.7904;-5.6604,.6612,8.6045;-3.6263,1.1251,8.1221;-3.2551,2.155,7.5538;-3.2755,.9064,9.1623;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724107848403</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">0.002382201259 0.000402323864 0.023095084696 0.008517658928</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008160609 -0.000114775 0.000094318 0.000162350 0.000328553 0.000576792 0.000860531 0.001078716 0.001137331 0.001503823 0.002176452 0.002498060 0.003195035 0.003558576 0.004243373 0.004432464 0.005126004 0.005894608 0.006905607 0.007295015 0.008998244 0.010572224 0.012965574 0.014411449 0.015560490 0.018837731 0.019702414 0.023210640 0.027769579 0.032233349 0.032647842 0.032898203 0.033130307 0.035431128 0.037528184 0.042738534 0.045175883 0.046300774 0.047753141 0.048363328 0.049614199 0.050561236 0.051787459 0.052285925 0.053066885 0.055139494 0.057576319 0.057967589 0.060840117 0.063982780 0.066879318 0.069082904 0.071827720 0.074072537 0.076470169 0.077018377 0.077795053 0.081496571 0.083798661 0.089528730 0.091573322 0.098940960 0.099300900 0.100693769 0.105425302 0.108253457 0.113092001 0.113889057 0.115935088 0.122464392 0.129612732 0.135839419 0.137944899 0.139098396 0.144775218 0.149772317 0.164815025 0.168313993 0.171346933 0.172502219 0.183975934 0.188183286 0.193455683 0.204057563 0.211254524 0.213083278 0.217017338 0.234836951 0.252097846 0.259925338 0.292491514 0.311710189 0.350232816 0.371729468 0.411168381 0.451687892 0.499775825 0.514377775 0.580979220 0.605375391 0.625097610 0.642283175 0.672536596 0.738002955 0.742399809 0.750350433 0.756713509 0.769166505 0.769619564 0.774008447 0.785180016 0.786213523 0.797786642 0.799449535 0.804731544 0.810104647 0.814998827 0.839085397 0.848511529 0.853276217 0.858911406 0.864188641 0.891163991 0.897419774 0.901622948 0.905519411 0.907309650 0.907432545 0.919171105 0.963285254 1.349258536 1.475397930</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56839376" y3="2.49010581" z3="3.57674595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59484131" y3="2.10345428" z3="3.44000349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.48685827" y3="3.43987409" z3="3.01644789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.44799455" y3="2.71379729" z3="4.65090714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.54074731" y3="1.46420819" z3="3.09551455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52654071" y3="1.90678283" z3="3.15134265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.72385416" y3="1.25037714" z3="2.02429624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56872256" y3="0.15495198" z3="3.89167124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00144796" y3="-0.62362344" z3="3.3490024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.60125302" y3="-0.23205463" z3="3.94980617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.01945926" y3="0.28930459" z3="5.30964082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.29014514" y3="1.26765774" z3="5.75290285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.9127327" y3="0.27033961" z3="5.29241203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.52857541" y3="-0.78262975" z3="6.2889253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39674466" y3="-1.67003799" z3="8.65303932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32228348" y3="-2.20055783" z3="8.36025805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.58777587" y3="-1.21982891" z3="9.65179535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28489761" y3="-2.72198697" z3="8.81819663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5803829" y3="-3.45034023" z3="9.60380901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36853778" y3="-2.22074468" z3="9.18855008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.97325742" y3="-3.47931544" z3="7.52605574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52998112" y3="-2.77379952" z3="6.79979601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.92370871" y3="-3.80096632" z3="7.06562262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.04867144" y3="-4.68764028" z3="7.69784088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05366174" y3="-5.20071564" z3="6.72273422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.52305542" y3="-5.4208976" z3="8.38002903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34521019" y3="-4.34499285" z3="8.22439575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83457169" y3="-3.59397427" z3="7.57715998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30042266" y3="-3.92190327" z3="9.24314793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9963248" y3="-5.23780206" z3="8.26047098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.32399806" y3="-1.65915067" z3="5.88632529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.12930803" y3="-0.60265218" z3="7.63132042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29679185" y3="0.08531837" z3="7.82614424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16315318" y3="2.2562074" z3="6.44590631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.5682638" y3="2.52246536" z3="5.45181199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39623352" y3="2.99775895" z3="6.72096679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.9925913" y3="2.32697087" z3="7.17653117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55325355" y3="0.85595881" z3="6.44064053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32170649" y3="0.11717404" z3="6.14716073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.76946217" y3="0.79666545" z3="5.6701487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94999876" y3="0.43101307" z3="7.77832781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80346341" y3="-0.66083068" z3="7.77936749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66220942" y3="0.66039222" z3="8.60103306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62980422" y3="1.12365707" z3="8.12213805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.25391928" y3="2.15290986" z3="7.55679472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27914034" y3="0.89955641" z3="9.16075063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5684,2.4901,3.5767;-4.5948,2.1035,3.44;-3.4869,3.4399,3.0164;-3.448,2.7138,4.6509;-2.5407,1.4642,3.0955;-1.5265,1.9068,3.1513;-2.7239,1.2504,2.0243;-2.5687,.155,3.8917;-2.0014,-.6236,3.349;-3.6013,-.2321,3.9498;-2.0195,.2893,5.3096;-2.2901,1.2677,5.7529;-.9127,.2703,5.2924;-2.5286,-.7826,6.2889;-2.3967,-1.67,8.653;-3.3223,-2.2006,8.3603;-2.5878,-1.2198,9.6518;-1.2849,-2.722,8.8182;-1.5804,-3.4503,9.6038;-.3685,-2.2207,9.1886;-.9733,-3.4793,7.5261;-.53,-2.7738,6.7998;-1.9237,-3.801,7.0656;-.0487,-4.6876,7.6978;.0537,-5.2007,6.7227;-.5231,-5.4209,8.38;1.3452,-4.345,8.2244;1.8346,-3.594,7.5772;1.3004,-3.9219,9.2431;1.9963,-5.2378,8.2605;-3.324,-1.6592,5.8863;-2.1293,-.6027,7.6313;-1.2968,.0853,7.8261;-6.1632,2.2562,6.4459;-6.5683,2.5225,5.4518;-5.3962,2.9978,6.721;-6.9926,2.327,7.1765;-5.5533,.856,6.4406;-6.3217,.1172,6.1472;-4.7695,.7967,5.6701;-4.95,.431,7.7783;-4.8035,-.6608,7.7794;-5.6622,.6604,8.601;-3.6298,1.1237,8.1221;-3.2539,2.1529,7.5568;-3.2791,.8996,9.1608;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724126288517</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">0.000353371300 0.000081928134 0.021297436600 0.008502457410</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008317798 0.000021416 0.000094898 0.000195672 0.000329680 0.000574006 0.000859203 0.001039488 0.001136190 0.001501269 0.002154917 0.002488060 0.003193172 0.003563695 0.004249173 0.004420362 0.005183470 0.005897871 0.006900263 0.007398628 0.009037693 0.010583095 0.012973033 0.014441669 0.015589960 0.018847474 0.019704731 0.023217127 0.027773732 0.032237787 0.032672944 0.032897580 0.033129712 0.035432532 0.037528153 0.042738891 0.045176095 0.046301179 0.047753722 0.048365685 0.049613638 0.050562737 0.051788816 0.052288844 0.053070792 0.055137829 0.057583319 0.057972195 0.060905670 0.063991370 0.066882561 0.069088666 0.071826763 0.074075864 0.076467082 0.077015647 0.077795227 0.081493481 0.083795632 0.089530498 0.091573187 0.098942183 0.099301112 0.100697106 0.105432203 0.108253964 0.113092530 0.113891078 0.115936959 0.122466113 0.129613007 0.135836666 0.137946565 0.139104348 0.144776215 0.149771710 0.164822205 0.168322200 0.171347709 0.172502542 0.183981067 0.188314929 0.193458946 0.204147721 0.211275480 0.213093347 0.217029967 0.234827669 0.252127914 0.259977227 0.292497107 0.311708497 0.350236741 0.371903341 0.411170908 0.451718379 0.499787605 0.514398952 0.580979795 0.605376582 0.625100376 0.642572352 0.672553316 0.738060065 0.742424759 0.750350882 0.756715202 0.769182066 0.769621556 0.774017158 0.785183778 0.786212908 0.797788269 0.799461554 0.804732463 0.810104708 0.815003779 0.839094933 0.848512198 0.853278984 0.858914256 0.864194348 0.891281073 0.897436271 0.901622887 0.905521008 0.907315139 0.907431672 0.919171840 0.963302815 1.349292013 1.475421138</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56593306" y3="2.49649458" z3="3.58329123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59558885" y3="2.11643354" z3="3.45175899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.4814627" y3="3.44696497" z3="3.02382614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.43839177" y3="2.71787181" z3="4.65753967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.54727587" y3="1.46450812" z3="3.0943179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52987609" y3="1.90030948" z3="3.14603907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.73694517" y3="1.2544256" z3="2.0232241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58010994" y3="0.15322973" z3="3.88757783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.02046156" y3="-0.6280014" z3="3.3401309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.61487601" y3="-0.22716346" z3="3.94974052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.02345578" y3="0.2805479" z3="5.3035376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.28535752" y3="1.260041" z3="5.74985921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.91676384" y3="0.25388602" z3="5.28122201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.53575205" y3="-0.79045344" z3="6.28248097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40472834" y3="-1.68200721" z3="8.64449564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32675722" y3="-2.21453765" z3="8.34440567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.60416088" y3="-1.23264281" z3="9.64215994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29078057" y3="-2.73055807" z3="8.81753923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58873475" y3="-3.45940381" z3="9.60178914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37824197" y3="-2.22606197" z3="9.19318895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96846241" y3="-3.48762568" z3="7.52777429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52865186" y3="-2.7799472" z3="6.80137241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.91451906" y3="-3.81874038" z3="7.06502625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.03459859" y3="-4.68755178" z3="7.7052658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.07495918" y3="-5.20198884" z3="6.7313249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.505249" y3="-5.42288011" z3="8.3878897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35493929" y3="-4.33249318" z3="8.23547674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.84034709" y3="-3.57907539" z3="7.58805834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30389526" y3="-3.90781677" z3="9.25366313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01303129" y3="-5.21975964" z3="8.27519066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.33604277" y3="-1.66277616" z3="5.87987776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13275929" y3="-0.61474575" z3="7.62409065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.2980502" y3="0.07049138" z3="7.81925293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15839989" y3="2.26815785" z3="6.44832928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56298589" y3="2.53758235" z3="5.45480114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38882647" y3="3.0070205" z3="6.72403184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.987344" y3="2.34078325" z3="7.1796335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55373578" y3="0.86542086" z3="6.43985348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3255338" y3="0.13004546" z3="6.14567677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77095076" y3="0.80469237" z3="5.6681913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95069124" y3="0.43526604" z3="7.77617383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.80829631" y3="-0.65694377" z3="7.7746451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.6606113" y3="0.66548927" z3="8.60048732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62773903" y3="1.12176331" z3="8.12025045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.24659994" y3="2.14954965" z3="7.55616426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27543944" y3="0.89265565" z3="9.1572617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5659,2.4965,3.5833;-4.5956,2.1164,3.4518;-3.4815,3.447,3.0238;-3.4384,2.7179,4.6575;-2.5473,1.4645,3.0943;-1.5299,1.9003,3.146;-2.7369,1.2544,2.0232;-2.5801,.1532,3.8876;-2.0205,-.628,3.3401;-3.6149,-.2272,3.9497;-2.0235,.2805,5.3035;-2.2854,1.26,5.7499;-.9168,.2539,5.2812;-2.5358,-.7905,6.2825;-2.4047,-1.682,8.6445;-3.3268,-2.2145,8.3444;-2.6042,-1.2326,9.6422;-1.2908,-2.7306,8.8175;-1.5887,-3.4594,9.6018;-.3782,-2.2261,9.1932;-.9685,-3.4876,7.5278;-.5287,-2.7799,6.8014;-1.9145,-3.8187,7.065;-.0346,-4.6876,7.7053;.075,-5.202,6.7313;-.5052,-5.4229,8.3879;1.3549,-4.3325,8.2355;1.8403,-3.5791,7.5881;1.3039,-3.9078,9.2537;2.013,-5.2198,8.2752;-3.336,-1.6628,5.8799;-2.1328,-.6147,7.6241;-1.2981,.0705,7.8193;-6.1584,2.2682,6.4483;-6.563,2.5376,5.4548;-5.3888,3.007,6.724;-6.9873,2.3408,7.1796;-5.5537,.8654,6.4399;-6.3255,.13,6.1457;-4.771,.8047,5.6682;-4.9507,.4353,7.7762;-4.8083,-.6569,7.7746;-5.6606,.6655,8.6005;-3.6277,1.1218,8.1203;-3.2466,2.1495,7.5562;-3.2754,.8927,9.1573;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724134746985</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">0.000495982288 0.000118887961 0.029731208710 0.008510118510</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008315791 0.000054792 0.000101268 0.000191009 0.000349848 0.000588428 0.000864343 0.001040406 0.001139838 0.001509365 0.002156182 0.002490179 0.003193120 0.003571628 0.004249506 0.004420998 0.005186246 0.005897901 0.006900188 0.007399097 0.009038845 0.010585068 0.012973681 0.014441047 0.015590483 0.018848445 0.019705050 0.023216860 0.027773806 0.032237817 0.032673173 0.032897931 0.033130333 0.035432466 0.037528517 0.042739367 0.045176277 0.046301312 0.047753764 0.048365635 0.049614246 0.050562884 0.051789892 0.052293198 0.053072721 0.055138931 0.057586954 0.057974958 0.060903475 0.063993544 0.066883620 0.069096053 0.071827407 0.074076876 0.076468245 0.077015423 0.077795139 0.081494481 0.083796288 0.089530936 0.091573317 0.098942765 0.099301244 0.100697130 0.105432659 0.108254854 0.113094294 0.113891461 0.115937051 0.122466320 0.129613123 0.135838870 0.137950573 0.139104548 0.144780799 0.149776966 0.164824336 0.168323178 0.171348026 0.172503975 0.183982812 0.188320078 0.193459193 0.204152210 0.211283223 0.213100162 0.217039910 0.234831358 0.252150216 0.259980347 0.292502413 0.311710402 0.350239201 0.371908163 0.411176045 0.451718748 0.499788331 0.514404345 0.580980069 0.605376635 0.625100524 0.642573711 0.672557065 0.738060546 0.742425515 0.750353828 0.756715402 0.769187836 0.769621728 0.774022452 0.785185339 0.786216707 0.797789457 0.799461950 0.804734304 0.810105558 0.815003852 0.839102316 0.848513456 0.853280771 0.858922731 0.864217598 0.891281490 0.897451831 0.901623835 0.905525697 0.907315618 0.907438315 0.919173692 0.963302917 1.349295292 1.475422840</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55619617" y3="2.50408817" z3="3.58966247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59117101" y3="2.1402588" z3="3.45676789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45840165" y3="3.45622518" z3="3.03694296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42518313" y3="2.71608064" z3="4.66453872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55257974" y3="1.46126028" z3="3.09326594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52974656" y3="1.88464232" z3="3.1401818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75033265" y3="1.25539428" z3="2.0230507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59658462" y3="0.14952597" z3="3.88500714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05019277" y3="-0.63778569" z3="3.33336528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63547816" y3="-0.21838631" z3="3.95337574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.0290877" y3="0.26934435" z3="5.29717844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92316667" y3="0.2323846" z3="5.26633423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54314063" y3="-0.79896548" z3="6.27821552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40890998" y3="-1.68977248" z3="8.64007266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32823225" y3="-2.22564633" z3="8.33724806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61293411" y3="-1.24039625" z3="9.63708723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29160316" y3="-2.73409398" z3="8.81712382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59009313" y3="-3.46567934" z3="9.5984137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38328412" y3="-2.22660023" z3="9.19829612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95972866" y3="-3.48671467" z3="7.52748956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51900189" y3="-2.77490627" z3="6.80607287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.90243605" y3="-3.81993995" z3="7.05888862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.02195846" y3="-4.68432448" z3="7.70637351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0967538" y3="-5.19391825" z3="6.73156678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49388428" y3="-5.42487929" z3="8.38192145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36208448" y3="-4.32601572" z3="8.2481987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.84834355" y3="-3.56716369" z3="7.608305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30162247" y3="-3.90655545" z3="9.26730129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02388405" y3="-5.21098054" z3="8.28867029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.34617799" y3="-1.66976739" z3="5.87740558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13696907" y3="-0.623407" z3="7.61870013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30128823" y3="0.06134444" z3="7.8123302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15709825" y3="2.27689394" z3="6.45125474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56409136" y3="2.54973056" z3="5.4596553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38419969" y3="3.01212229" z3="6.72546417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.98306641" y3="2.35135464" z3="7.18527056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55734178" y3="0.87215021" z3="6.43876223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33208031" y3="0.14034763" z3="6.14462393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77619571" y3="0.810551" z3="5.66577253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95332872" y3="0.43692495" z3="7.77286126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81274441" y3="-0.65591393" z3="7.76822054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66184306" y3="0.66655952" z3="8.59877459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62852063" y3="1.11999351" z3="8.11671697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.24409516" y3="2.14598846" z3="7.55232418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27548214" y3="0.88884241" z3="9.15274314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5562,2.5041,3.5897;-4.5912,2.1403,3.4568;-3.4584,3.4562,3.0369;-3.4252,2.7161,4.6645;-2.5526,1.4613,3.0933;-1.5297,1.8846,3.1402;-2.7503,1.2554,2.0231;-2.5966,.1495,3.885;-2.0502,-.6378,3.3334;-3.6355,-.2184,3.9534;-2.0291,.2693,5.2972;-2.2788,1.2503,5.7461;-.9232,.2324,5.2663;-2.5431,-.799,6.2782;-2.4089,-1.6898,8.6401;-3.3282,-2.2256,8.3372;-2.6129,-1.2404,9.6371;-1.2916,-2.7341,8.8171;-1.5901,-3.4657,9.5984;-.3833,-2.2266,9.1983;-.9597,-3.4867,7.5275;-.519,-2.7749,6.8061;-1.9024,-3.8199,7.0589;-.022,-4.6843,7.7064;.0968,-5.1939,6.7316;-.4939,-5.4249,8.3819;1.3621,-4.326,8.2482;1.8483,-3.5672,7.6083;1.3016,-3.9066,9.2673;2.0239,-5.211,8.2887;-3.3462,-1.6698,5.8774;-2.137,-.6234,7.6187;-1.3013,.0613,7.8123;-6.1571,2.2769,6.4513;-6.5641,2.5497,5.4597;-5.3842,3.0121,6.7255;-6.9831,2.3514,7.1853;-5.5573,.8722,6.4388;-6.3321,.1403,6.1446;-4.7762,.8106,5.6658;-4.9533,.4369,7.7729;-4.8127,-.6559,7.7682;-5.6618,.6666,8.5988;-3.6285,1.12,8.1167;-3.2441,2.146,7.5523;-3.2755,.8888,9.1527;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724137765892</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">0.000648606816 0.000166476163 0.022945748533 0.008526956426</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008361741 0.000031168 0.000053015 0.000186367 0.000371529 0.000537545 0.000905375 0.001041662 0.001140586 0.001542452 0.002150149 0.002481262 0.003194077 0.003592944 0.004252541 0.004397747 0.005245617 0.005900248 0.006894733 0.007422080 0.009039111 0.010586881 0.012975003 0.014470932 0.015590718 0.018856375 0.019707548 0.023217269 0.027777049 0.032237487 0.032676206 0.032898992 0.033130644 0.035431646 0.037529554 0.042739723 0.045175924 0.046301545 0.047752766 0.048371029 0.049616028 0.050563950 0.051793230 0.052301002 0.053077621 0.055149645 0.057593255 0.057971153 0.060908084 0.063995737 0.066884700 0.069108924 0.071828007 0.074077184 0.076471924 0.077019263 0.077795477 0.081494063 0.083783430 0.089531272 0.091574345 0.098943748 0.099301967 0.100698393 0.105435031 0.108255348 0.113098344 0.113891982 0.115942300 0.122466094 0.129613582 0.135843768 0.137950066 0.139109091 0.144787731 0.149799037 0.164824760 0.168330129 0.171354715 0.172510216 0.183983878 0.188305951 0.193462714 0.204160346 0.211294065 0.213101493 0.217079550 0.234833392 0.252141147 0.260030581 0.292516717 0.311710139 0.350247365 0.371915754 0.411195341 0.451729231 0.499791740 0.514433625 0.580982526 0.605377606 0.625100549 0.642574829 0.672575899 0.738050143 0.742430705 0.750355112 0.756726369 0.769208792 0.769623151 0.774027746 0.785187529 0.786219435 0.797799151 0.799481174 0.804735361 0.810106035 0.815006168 0.839127077 0.848518905 0.853327438 0.858931926 0.864242311 0.891293210 0.897486522 0.901630090 0.905526945 0.907318232 0.907430623 0.919188580 0.963304951 1.349304450 1.475423914</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55660935" y3="2.51018603" z3="3.59345161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59412731" y3="2.14864719" z3="3.46968544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46060371" y3="3.46181193" z3="3.03646841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41527396" y3="2.72518358" z3="4.6679894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.56117159" y3="1.46216199" z3="3.09045106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53595631" y3="1.88046729" z3="3.13235834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76637789" y3="1.25888855" z3="2.02069481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60696213" y3="0.14881211" z3="3.87995642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.06630566" y3="-0.63994414" z3="3.32420768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.64708536" y3="-0.21489249" z3="3.95155134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03268409" y3="0.26282116" z3="5.29032771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.27626191" y3="1.2447107" z3="5.74229717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92644045" y3="0.22067411" z3="5.2549752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54865633" y3="-0.80562467" z3="6.27062052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41654094" y3="-1.70221581" z3="8.6289724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33157822" y3="-2.23938072" z3="8.31670904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63086858" y3="-1.25434797" z3="9.62429721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29832089" y3="-2.74389338" z3="8.81532969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60206672" y3="-3.47802811" z3="9.59206912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39516183" y3="-2.23461584" z3="9.20605808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95172837" y3="-3.49255918" z3="7.5276142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50901049" y3="-2.77710483" z3="6.81086847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.88845781" y3="-3.82998049" z3="7.05054599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00869018" y3="-4.68440999" z3="7.71322114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11969955" y3="-5.19364963" z3="6.73910252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.48133035" y3="-5.42734583" z3="8.38604441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36956714" y3="-4.3178345" z3="8.26439385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85632203" y3="-3.55655162" z3="7.6272944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3001749" y3="-3.89822268" z3="9.28336659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03610611" y3="-5.19865527" z3="8.30962633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35663724" y3="-1.67193457" z3="5.86941463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13808332" y3="-0.63598095" z3="7.60990107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.3004501" y3="0.04578346" z3="7.80449064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15311066" y3="2.28678717" z3="6.45542755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.55890688" y3="2.5617092" z3="5.46390459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37853334" y3="3.02068421" z3="6.73094721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.9795492" y3="2.36202517" z3="7.18953193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55665906" y3="0.88036641" z3="6.44054676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33316403" y3="0.15001146" z3="6.14558485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77566271" y3="0.81855928" z3="5.66672379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95256842" y3="0.44252463" z3="7.77382854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81591161" y3="-0.65036771" z3="7.7698667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65812291" y3="0.67516036" z3="8.60106096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62550679" y3="1.12107358" z3="8.11573477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.2369393" y3="2.14495955" z3="7.55142346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26776256" y3="0.88398746" z3="9.14895226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5566,2.5102,3.5935;-4.5941,2.1486,3.4697;-3.4606,3.4618,3.0365;-3.4153,2.7252,4.668;-2.5612,1.4622,3.0905;-1.536,1.8805,3.1324;-2.7664,1.2589,2.0207;-2.607,.1488,3.88;-2.0663,-.6399,3.3242;-3.6471,-.2149,3.9516;-2.0327,.2628,5.2903;-2.2763,1.2447,5.7423;-.9264,.2207,5.255;-2.5487,-.8056,6.2706;-2.4165,-1.7022,8.629;-3.3316,-2.2394,8.3167;-2.6309,-1.2543,9.6243;-1.2983,-2.7439,8.8153;-1.6021,-3.478,9.5921;-.3952,-2.2346,9.2061;-.9517,-3.4926,7.5276;-.509,-2.7771,6.8109;-1.8885,-3.83,7.0505;-.0087,-4.6844,7.7132;.1197,-5.1936,6.7391;-.4813,-5.4273,8.386;1.3696,-4.3178,8.2644;1.8563,-3.5566,7.6273;1.3002,-3.8982,9.2834;2.0361,-5.1987,8.3096;-3.3566,-1.6719,5.8694;-2.1381,-.636,7.6099;-1.3005,.0458,7.8045;-6.1531,2.2868,6.4554;-6.5589,2.5617,5.4639;-5.3785,3.0207,6.7309;-6.9795,2.362,7.1895;-5.5567,.8804,6.4405;-6.3332,.15,6.1456;-4.7757,.8186,5.6667;-4.9526,.4425,7.7738;-4.8159,-.6504,7.7699;-5.6581,.6752,8.6011;-3.6255,1.1211,8.1157;-3.2369,2.145,7.5514;-3.2678,.884,9.149;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724135598685</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">0.000851067143 0.000220986872 0.029500396684 0.008551995633</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008332795 -0.000105876 0.000049464 0.000185814 0.000358004 0.000491092 0.000923288 0.001029690 0.001140998 0.001665585 0.002150976 0.002458838 0.003194544 0.003650235 0.004250019 0.004382159 0.005271708 0.005898647 0.006894720 0.007421953 0.009039047 0.010587953 0.012979615 0.014477051 0.015591615 0.018873770 0.019707861 0.023218638 0.027781200 0.032240390 0.032686239 0.032898938 0.033124296 0.035432766 0.037530229 0.042738997 0.045177030 0.046301229 0.047753758 0.048379535 0.049615817 0.050566485 0.051796851 0.052307034 0.053084001 0.055153063 0.057601695 0.057970028 0.060930291 0.063997715 0.066883393 0.069086900 0.071827364 0.074077843 0.076467508 0.077028174 0.077788944 0.081493887 0.083788820 0.089542629 0.091581189 0.098945678 0.099305191 0.100698553 0.105450052 0.108254716 0.113098092 0.113892486 0.115942144 0.122466418 0.129613127 0.135850937 0.137951089 0.139115824 0.144795392 0.149831395 0.164825853 0.168338269 0.171374912 0.172516464 0.183985219 0.188351197 0.193476015 0.204169608 0.211318493 0.213145546 0.217126721 0.234870225 0.252236058 0.260107856 0.292538669 0.311716216 0.350265229 0.371929768 0.411241811 0.451756726 0.499794274 0.514463023 0.580998937 0.605384088 0.625104492 0.642658863 0.672591571 0.738070951 0.742479927 0.750373271 0.756740832 0.769257731 0.769637367 0.774036589 0.785187070 0.786221194 0.797816975 0.799511982 0.804735401 0.810108515 0.815010685 0.839168370 0.848519122 0.853366051 0.858948430 0.864295441 0.891309274 0.897520852 0.901634044 0.905529391 0.907318022 0.907440821 0.919190729 0.963350226 1.349302016 1.475423788</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56507707" y3="2.51175583" z3="3.60537614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.60253178" y3="2.15630085" z3="3.47109747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46408228" y3="3.47066181" z3="3.06596881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42894692" y3="2.70779981" z3="4.68224475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.56897187" y3="1.46960441" z3="3.09214783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54424851" y3="1.88839304" z3="3.13573772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77526536" y3="1.27421219" z3="2.02145281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61172784" y3="0.15103738" z3="3.87284006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.07267299" y3="-0.63353694" z3="3.3100344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.6513729" y3="-0.21357454" z3="3.94604729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03261313" y3="0.25664908" z3="5.28187593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.26595909" y3="1.23914833" z3="5.73642753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92748118" y3="0.20490795" z3="5.24285852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55328359" y3="-0.80939366" z3="6.26238439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41989092" y3="-1.70771884" z3="8.62043957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.332493" y3="-2.24731586" z3="8.3041194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63965871" y3="-1.25973234" z3="9.61513349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30027504" y3="-2.74689137" z3="8.81268393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60771563" y3="-3.48261823" z3="9.58674492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40040788" y3="-2.23637479" z3="9.21010159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94369454" y3="-3.49314945" z3="7.52563976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4955099" y3="-2.77612119" z3="6.81365638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.87716896" y3="-3.82993542" z3="7.04092133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00147961" y3="-4.68512381" z3="7.71582557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13664001" y3="-5.19071395" z3="6.74122286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.47961821" y3="-5.43086141" z3="8.38143199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37115434" y3="-4.31950417" z3="8.28171127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86278964" y3="-3.55494302" z3="7.65266513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29134667" y3="-3.90450381" z3="9.30161373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03828923" y3="-5.19975663" z3="8.32969225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.36550129" y3="-1.67206238" z3="5.8619087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1392393" y3="-0.64185642" z3="7.60116687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29866218" y3="0.03635635" z3="7.79442245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14896134" y3="2.28808114" z3="6.44906414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56006006" y3="2.55544312" z3="5.45755014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37065076" y3="3.0212951" z3="6.71281082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96997005" y3="2.37329103" z3="7.18734295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55785566" y3="0.87971587" z3="6.44423847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33832385" y3="0.1503487" z3="6.1593159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.78111097" y3="0.8072836" z3="5.66784267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94986822" y3="0.45097193" z3="7.77884877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81739614" y3="-0.64331919" z3="7.78392947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65172695" y3="0.69356826" z3="8.60760022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.61856934" y3="1.12582847" z3="8.11025051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.22931054" y3="2.14608608" z3="7.53986688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2548351" y3="0.89072333" z3="9.14163248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5651,2.5118,3.6054;-4.6025,2.1563,3.4711;-3.4641,3.4707,3.066;-3.4289,2.7078,4.6822;-2.569,1.4696,3.0921;-1.5442,1.8884,3.1357;-2.7753,1.2742,2.0215;-2.6117,.151,3.8728;-2.0727,-.6335,3.31;-3.6514,-.2136,3.946;-2.0326,.2566,5.2819;-2.266,1.2391,5.7364;-.9275,.2049,5.2429;-2.5533,-.8094,6.2624;-2.4199,-1.7077,8.6204;-3.3325,-2.2473,8.3041;-2.6397,-1.2597,9.6151;-1.3003,-2.7469,8.8127;-1.6077,-3.4826,9.5867;-.4004,-2.2364,9.2101;-.9437,-3.4931,7.5256;-.4955,-2.7761,6.8137;-1.8772,-3.8299,7.0409;-.0015,-4.6851,7.7158;.1366,-5.1907,6.7412;-.4796,-5.4309,8.3814;1.3712,-4.3195,8.2817;1.8628,-3.5549,7.6527;1.2913,-3.9045,9.3016;2.0383,-5.1998,8.3297;-3.3655,-1.6721,5.8619;-2.1392,-.6419,7.6012;-1.2987,.0364,7.7944;-6.149,2.2881,6.4491;-6.5601,2.5554,5.4576;-5.3707,3.0213,6.7128;-6.97,2.3733,7.1873;-5.5579,.8797,6.4442;-6.3383,.1503,6.1593;-4.7811,.8073,5.6678;-4.9499,.451,7.7788;-4.8174,-.6433,7.7839;-5.6517,.6936,8.6076;-3.6186,1.1258,8.1103;-3.2293,2.1461,7.5399;-3.2548,.8907,9.1416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724131179347</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">0.000809756856 0.000255002457 0.025314094145 0.008479360563</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008332360 -0.000062467 0.000050098 0.000221037 0.000360846 0.000490710 0.000925871 0.001028031 0.001144357 0.001717825 0.002151576 0.002484890 0.003195004 0.003729770 0.004252984 0.004385549 0.005270757 0.005899474 0.006894772 0.007427919 0.009038893 0.010590552 0.012983121 0.014477429 0.015593276 0.018886233 0.019708366 0.023219025 0.027782112 0.032242092 0.032701101 0.032898997 0.033127299 0.035434092 0.037530450 0.042739414 0.045179812 0.046302658 0.047756454 0.048381462 0.049616616 0.050567805 0.051797584 0.052308184 0.053084709 0.055156592 0.057600281 0.057970129 0.060932433 0.064005875 0.066884993 0.069089804 0.071827886 0.074082007 0.076468283 0.077033714 0.077790115 0.081496638 0.083789914 0.089543643 0.091581594 0.098946229 0.099306955 0.100698569 0.105457021 0.108255082 0.113098560 0.113892860 0.115943843 0.122472719 0.129613431 0.135857840 0.137951903 0.139116439 0.144797253 0.149844379 0.164826699 0.168340073 0.171388919 0.172527888 0.183986530 0.188391057 0.193483919 0.204181344 0.211340588 0.213178400 0.217139216 0.234897549 0.252264454 0.260133633 0.292555935 0.311721019 0.350285866 0.371950356 0.411301386 0.451811571 0.499796724 0.514507413 0.581013755 0.605399376 0.625113539 0.642700671 0.672596752 0.738079811 0.742516633 0.750385059 0.756755104 0.769329193 0.769657099 0.774036567 0.785192477 0.786229634 0.797820974 0.799572954 0.804735682 0.810111453 0.815010787 0.839189414 0.848520060 0.853371063 0.858956565 0.864302547 0.891348690 0.897551089 0.901641994 0.905530083 0.907318493 0.907446134 0.919193165 0.963388723 1.349327682 1.475424268</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55805427" y3="2.50771259" z3="3.59366188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59474187" y3="2.14777448" z3="3.46330674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45908943" y3="3.46119651" z3="3.04293406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42232494" y3="2.7165487" z3="4.66883652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55994116" y3="1.4624654" z3="3.0912428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53556985" y3="1.88213285" z3="3.13563959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76238008" y3="1.26006193" z3="2.02112981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60533004" y3="0.14872199" z3="3.87973316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0632888" y3="-0.63882414" z3="3.3241284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.64502769" y3="-0.21614949" z3="3.95038969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03263241" y3="0.26261434" z3="5.29048323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.27572255" y3="1.24424362" z3="5.74198105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92689902" y3="0.21976913" z3="5.2559954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54938006" y3="-0.80513117" z3="6.27101061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41563823" y3="-1.70090694" z3="8.63030003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33120661" y3="-2.238644" z3="8.31998104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.628313" y3="-1.25260246" z3="9.62600085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29691389" y3="-2.74222493" z3="8.81534654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59968548" y3="-3.47606223" z3="9.59290282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3932148" y3="-2.23269267" z3="9.20478464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95196905" y3="-3.49139213" z3="7.52717847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50923128" y3="-2.77642385" z3="6.80991477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.88953078" y3="-3.82821741" z3="7.05106542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00966433" y3="-4.68400548" z3="7.71184126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1185045" y3="-5.19241862" z3="6.73741004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.48255125" y3="-5.4272429" z3="8.38397101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36865314" y3="-4.31867705" z3="8.263454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85541164" y3="-3.55679796" z3="7.62735103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2991657" y3="-3.90037657" z3="9.28274352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03485319" y3="-5.19979145" z3="8.3077412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35745058" y3="-1.67142479" z3="5.87016583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13890078" y3="-0.63460615" z3="7.61048007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30111796" y3="0.0472139" z3="7.80442298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1521791" y3="2.28683947" z3="6.45475137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.55922668" y3="2.56160223" z3="5.46370478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37642041" y3="3.01947255" z3="6.72850902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97708936" y3="2.36375044" z3="7.1898507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55747557" y3="0.87996956" z3="6.44059917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33503453" y3="0.15077595" z3="6.14703179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77752057" y3="0.81621376" z3="5.66644347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95300625" y3="0.44229046" z3="7.77375464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81648435" y3="-0.65092732" z3="7.7695344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65869424" y3="0.67496205" z3="8.60121986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62558598" y3="1.12044456" z3="8.11531251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.23744319" y3="2.14451576" z3="7.55068632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26862654" y3="0.8847037" z3="9.14896178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5581,2.5077,3.5937;-4.5947,2.1478,3.4633;-3.4591,3.4612,3.0429;-3.4223,2.7165,4.6688;-2.5599,1.4625,3.0912;-1.5356,1.8821,3.1356;-2.7624,1.2601,2.0211;-2.6053,.1487,3.8797;-2.0633,-.6388,3.3241;-3.645,-.2161,3.9504;-2.0326,.2626,5.2905;-2.2757,1.2442,5.742;-.9269,.2198,5.256;-2.5494,-.8051,6.271;-2.4156,-1.7009,8.6303;-3.3312,-2.2386,8.32;-2.6283,-1.2526,9.626;-1.2969,-2.7422,8.8153;-1.5997,-3.4761,9.5929;-.3932,-2.2327,9.2048;-.952,-3.4914,7.5272;-.5092,-2.7764,6.8099;-1.8895,-3.8282,7.0511;-.0097,-4.684,7.7118;.1185,-5.1924,6.7374;-.4826,-5.4272,8.384;1.3687,-4.3187,8.2635;1.8554,-3.5568,7.6274;1.2992,-3.9004,9.2827;2.0349,-5.1998,8.3077;-3.3575,-1.6714,5.8702;-2.1389,-.6346,7.6105;-1.3011,.0472,7.8044;-6.1522,2.2868,6.4548;-6.5592,2.5616,5.4637;-5.3764,3.0195,6.7285;-6.9771,2.3638,7.1899;-5.5575,.88,6.4406;-6.335,.1508,6.147;-4.7775,.8162,5.6664;-4.953,.4423,7.7738;-4.8165,-.6509,7.7695;-5.6587,.675,8.6012;-3.6256,1.1204,8.1153;-3.2374,2.1445,7.5507;-3.2686,.8847,9.149;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724138661626</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">0.000226406972 0.000065080449 0.023726682708 0.008493670142</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001987571302 0.001325047535</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008310178 -0.000500657 0.000092690 0.000212482 0.000337595 0.000500375 0.000832382 0.001004330 0.001124409 0.001535236 0.002145878 0.002448326 0.003194559 0.003815383 0.004253753 0.004402113 0.005245775 0.005897511 0.006898408 0.007449146 0.009055582 0.010602514 0.013002649 0.014482223 0.015603121 0.018927765 0.019709923 0.023218617 0.027794593 0.032251675 0.032744401 0.032898724 0.033152100 0.035440162 0.037528350 0.042741958 0.045182176 0.046305616 0.047763083 0.048385875 0.049615612 0.050569018 0.051797934 0.052307527 0.053083468 0.055169337 0.057599360 0.057969333 0.060929402 0.064006719 0.066877240 0.069084440 0.071827369 0.074087355 0.076462839 0.077047600 0.077790702 0.081501258 0.083790378 0.089547775 0.091580767 0.098944490 0.099312156 0.100699144 0.105467903 0.108254698 0.113099967 0.113894194 0.115949595 0.122489754 0.129613730 0.135883766 0.137951919 0.139125727 0.144801640 0.149915645 0.164825320 0.168341968 0.171447402 0.172563576 0.183984676 0.188450350 0.193500480 0.204230917 0.211492251 0.213257469 0.217193151 0.234922610 0.252498298 0.260156988 0.292644103 0.311760040 0.350389456 0.371984980 0.411469439 0.451959063 0.499799927 0.514674268 0.581072318 0.605450744 0.625122150 0.642756401 0.672611177 0.738090294 0.742561385 0.750397505 0.756790333 0.769486284 0.769757937 0.774037641 0.785209253 0.786239315 0.797829427 0.799737453 0.804735689 0.810114038 0.815012522 0.839275194 0.848523678 0.853399109 0.858960494 0.864314013 0.891418657 0.897596558 0.901665941 0.905530534 0.907320602 0.907452620 0.919199199 0.963439811 1.349359992 1.475425344</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.57075844" y3="2.49771145" z3="3.59418027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.6022465" y3="2.12509952" z3="3.4535723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47817738" y3="3.45449867" z3="3.04545798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.44605162" y3="2.70621291" z3="4.67224535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55656519" y3="1.46545047" z3="3.09658297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53744863" y3="1.89694345" z3="3.15090266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74780837" y3="1.26422971" z3="2.02411952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5932248" y3="0.14913733" z3="3.88105087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04103229" y3="-0.63181606" z3="3.32597571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.62977658" y3="-0.22576774" z3="3.94674304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.02774257" y3="0.266579" z3="5.29432509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.27668853" y3="1.24840188" z3="5.74262343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92159676" y3="0.22812406" z3="5.26539271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54542787" y3="-0.80046402" z3="6.27496302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41000894" y3="-1.69330602" z3="8.63528612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32783163" y3="-2.2295552" z3="8.32952946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61724607" y3="-1.24434307" z3="9.63162448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2922373" y3="-2.73668131" z3="8.81467958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59338847" y3="-3.47181596" z3="9.59148045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38662298" y3="-2.22947791" z3="9.20232864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95270805" y3="-3.48286441" z3="7.52351348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50478438" y3="-2.76813366" z3="6.80943142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.89252114" y3="-3.81050932" z3="7.0456635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01933873" y3="-4.68346198" z3="7.70279966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10752416" y3="-5.18600158" z3="6.72531576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49923694" y3="-5.42800585" z3="8.36838847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36003415" y3="-4.33210107" z3="8.26071337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85359871" y3="-3.56849888" z3="7.63196399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29089952" y3="-3.92137847" z3="9.28299213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02003756" y3="-5.21834672" z3="8.29978125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35311516" y3="-1.66723257" z3="5.87435442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13536778" y3="-0.62818382" z3="7.61391376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29823534" y3="0.05464243" z3="7.80678082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15272233" y3="2.27925934" z3="6.44664031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56311676" y3="2.54496089" z3="5.45446572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37662292" y3="3.01524664" z3="6.71172422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97547898" y3="2.36181503" z3="7.18392913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55735316" y3="0.87232327" z3="6.44275477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33509448" y3="0.14005677" z3="6.15567366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77793522" y3="0.80250294" z3="5.66792439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95134934" y3="0.44545755" z3="7.77875342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81314332" y3="-0.6478224" z3="7.78261754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65716703" y3="0.68324544" z3="8.60510049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62473752" y3="1.1280512" z3="8.11519005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.23918736" y3="2.14999567" z3="7.54558978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26496604" y3="0.89627862" z3="9.14884907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5708,2.4977,3.5942;-4.6022,2.1251,3.4536;-3.4782,3.4545,3.0455;-3.4461,2.7062,4.6722;-2.5566,1.4655,3.0966;-1.5374,1.8969,3.1509;-2.7478,1.2642,2.0241;-2.5932,.1491,3.8811;-2.041,-.6318,3.326;-3.6298,-.2258,3.9467;-2.0277,.2666,5.2943;-2.2767,1.2484,5.7426;-.9216,.2281,5.2654;-2.5454,-.8005,6.275;-2.41,-1.6933,8.6353;-3.3278,-2.2296,8.3295;-2.6172,-1.2443,9.6316;-1.2922,-2.7367,8.8147;-1.5934,-3.4718,9.5915;-.3866,-2.2295,9.2023;-.9527,-3.4829,7.5235;-.5048,-2.7681,6.8094;-1.8925,-3.8105,7.0457;-.0193,-4.6835,7.7028;.1075,-5.186,6.7253;-.4992,-5.428,8.3684;1.36,-4.3321,8.2607;1.8536,-3.5685,7.632;1.2909,-3.9214,9.283;2.02,-5.2183,8.2998;-3.3531,-1.6672,5.8744;-2.1354,-.6282,7.6139;-1.2982,.0546,7.8068;-6.1527,2.2793,6.4466;-6.5631,2.545,5.4545;-5.3766,3.0152,6.7117;-6.9755,2.3618,7.1839;-5.5574,.8723,6.4428;-6.3351,.1401,6.1557;-4.7779,.8025,5.6679;-4.9513,.4455,7.7788;-4.8131,-.6478,7.7826;-5.6572,.6832,8.6051;-3.6247,1.1281,8.1152;-3.2392,2.15,7.5456;-3.265,.8963,9.1488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724133409476</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">0.000816834637 0.000234270842 0.032830922317 0.008550790052</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008309714 -0.000288166 0.000109515 0.000226814 0.000358268 0.000503536 0.000888116 0.001016640 0.001134572 0.001601181 0.002152155 0.002450100 0.003194522 0.003838043 0.004262286 0.004400847 0.005245252 0.005896111 0.006901003 0.007453212 0.009065021 0.010614963 0.013007659 0.014488288 0.015602894 0.018939032 0.019712912 0.023218969 0.027792672 0.032257067 0.032758740 0.032898820 0.033163734 0.035445779 0.037528730 0.042741700 0.045181308 0.046310509 0.047765201 0.048386547 0.049615521 0.050569556 0.051797742 0.052308148 0.053084120 0.055169993 0.057603372 0.057968667 0.060933094 0.064007482 0.066877416 0.069083500 0.071828085 0.074087723 0.076469003 0.077048932 0.077791133 0.081502981 0.083800968 0.089547323 0.091580553 0.098944286 0.099312163 0.100701301 0.105468278 0.108255200 0.113099735 0.113897053 0.115950395 0.122494425 0.129614430 0.135889117 0.137951791 0.139140027 0.144814178 0.149922689 0.164827430 0.168351470 0.171468517 0.172571294 0.183985379 0.188452142 0.193500690 0.204234917 0.211528150 0.213325860 0.217203134 0.234944917 0.252616470 0.260171306 0.292661185 0.311769859 0.350453899 0.371986004 0.411516977 0.452030936 0.499812691 0.514721072 0.581120628 0.605470888 0.625124252 0.642758622 0.672615038 0.738094006 0.742564464 0.750402495 0.756797742 0.769501820 0.769801326 0.774039641 0.785211804 0.786252322 0.797860748 0.799794514 0.804737077 0.810118050 0.815020598 0.839309728 0.848525247 0.853437884 0.858960554 0.864365413 0.891458041 0.897600351 0.901670993 0.905535034 0.907327904 0.907455882 0.919198775 0.963452716 1.349417027 1.475439305</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.58134958" y3="2.50052144" z3="3.5958847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.61279279" y3="2.12723969" z3="3.46263172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.49439413" y3="3.45834942" z3="3.05139649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.44939056" y3="2.70431447" z3="4.67193772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.56885892" y3="1.47116263" z3="3.09043827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55042232" y3="1.90482866" z3="3.13733819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76738303" y3="1.26930197" z3="2.01935716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59786685" y3="0.15433032" z3="3.87553265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04475925" y3="-0.62446201" z3="3.31819165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63278613" y3="-0.22444423" z3="3.94411693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.02924263" y3="0.27121013" z3="5.28797958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.27730456" y3="1.25209732" z3="5.73858784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92316604" y3="0.23279908" z3="5.25726371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54503224" y3="-0.79815949" z3="6.26777463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4115765" y3="-1.69881764" z3="8.62457871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32672637" y3="-2.23464926" z3="8.31020748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62657003" y3="-1.25229499" z3="9.62049112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29540907" y3="-2.74284633" z3="8.81096139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60555854" y3="-3.48157758" z3="9.58105956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39361585" y3="-2.23802383" z3="9.21090344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94184751" y3="-3.4836792" z3="7.52027737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48422548" y3="-2.76615604" z3="6.81466706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.87659991" y3="-3.80806031" z3="7.03019525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01244653" y3="-4.68623596" z3="7.70564857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1268902" y3="-5.18425854" z3="6.72744553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.50233971" y3="-5.43333901" z3="8.36147333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35991803" y3="-4.33926334" z3="8.28357416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86355582" y3="-3.57366473" z3="7.66479491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27725268" y3="-3.93298309" z3="9.30667892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01788063" y3="-5.22651047" z3="8.32785168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35492224" y3="-1.66290985" z3="5.86691795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13177786" y3="-0.63111099" z3="7.60705366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29236731" y3="0.04850442" z3="7.80125719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14826274" y3="2.28018847" z3="6.44538161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.55843962" y3="2.54228708" z3="5.45215395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37109326" y3="3.01584481" z3="6.70706804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97064509" y3="2.36755301" z3="7.18239466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.5552091" y3="0.87243082" z3="6.44711238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33527868" y3="0.14097886" z3="6.16682082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77892284" y3="0.79598196" z3="5.67059611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.94656372" y3="0.45081078" z3="7.78364681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81174475" y3="-0.64235592" z3="7.79395931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.64900196" y3="0.69543393" z3="8.61029971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.61761099" y3="1.13025323" z3="8.11415867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.23220058" y3="2.15223787" z3="7.54359523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25376088" y3="0.89759864" z3="9.1462324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5813,2.5005,3.5959;-4.6128,2.1272,3.4626;-3.4944,3.4583,3.0514;-3.4494,2.7043,4.6719;-2.5689,1.4712,3.0904;-1.5504,1.9048,3.1373;-2.7674,1.2693,2.0194;-2.5979,.1543,3.8755;-2.0448,-.6245,3.3182;-3.6328,-.2244,3.9441;-2.0292,.2712,5.288;-2.2773,1.2521,5.7386;-.9232,.2328,5.2573;-2.545,-.7982,6.2678;-2.4116,-1.6988,8.6246;-3.3267,-2.2346,8.3102;-2.6266,-1.2523,9.6205;-1.2954,-2.7428,8.811;-1.6056,-3.4816,9.5811;-.3936,-2.238,9.2109;-.9418,-3.4837,7.5203;-.4842,-2.7662,6.8147;-1.8766,-3.8081,7.0302;-.0124,-4.6862,7.7056;.1269,-5.1843,6.7274;-.5023,-5.4333,8.3615;1.3599,-4.3393,8.2836;1.8636,-3.5737,7.6648;1.2773,-3.933,9.3067;2.0179,-5.2265,8.3279;-3.3549,-1.6629,5.8669;-2.1318,-.6311,7.6071;-1.2924,.0485,7.8013;-6.1483,2.2802,6.4454;-6.5584,2.5423,5.4522;-5.3711,3.0158,6.7071;-6.9706,2.3676,7.1824;-5.5552,.8724,6.4471;-6.3353,.141,6.1668;-4.7789,.796,5.6706;-4.9466,.4508,7.7836;-4.8117,-.6424,7.794;-5.649,.6954,8.6103;-3.6176,1.1303,8.1142;-3.2322,2.1522,7.5436;-3.2538,.8976,9.1462;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724131502282</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">0.001166669004 0.000221711382 0.028591918591 0.008465509653</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008338331 -0.000043790 0.000125911 0.000227257 0.000357797 0.000505650 0.000891369 0.001026494 0.001130679 0.001603288 0.002158747 0.002448087 0.003194924 0.003890349 0.004268133 0.004400663 0.005266333 0.005896212 0.006904856 0.007463943 0.009085610 0.010640801 0.013019821 0.014506313 0.015602653 0.018951445 0.019723702 0.023221641 0.027793203 0.032263184 0.032783874 0.032899072 0.033181367 0.035455170 0.037528969 0.042742151 0.045181398 0.046318399 0.047768123 0.048387521 0.049616466 0.050569634 0.051800184 0.052310191 0.053089587 0.055171316 0.057605614 0.057968332 0.060933903 0.064010708 0.066877662 0.069084738 0.071828576 0.074088208 0.076470456 0.077051258 0.077791216 0.081503125 0.083804805 0.089548894 0.091580964 0.098945285 0.099312378 0.100703914 0.105468880 0.108255755 0.113100898 0.113908837 0.115950580 0.122496652 0.129615633 0.135890382 0.137958802 0.139144568 0.144819459 0.149928459 0.164829306 0.168363573 0.171479084 0.172572884 0.184005551 0.188455619 0.193500901 0.204235596 0.211539812 0.213353511 0.217205112 0.234953100 0.252630825 0.260176513 0.292666784 0.311773686 0.350523642 0.371986259 0.411556844 0.452080423 0.499852465 0.514752448 0.581160507 0.605490505 0.625125414 0.642760439 0.672617338 0.738097030 0.742564652 0.750402850 0.756803282 0.769504070 0.769807644 0.774057020 0.785218185 0.786265639 0.797899125 0.799830621 0.804737533 0.810125287 0.815020800 0.839323622 0.848527010 0.853460198 0.858960615 0.864368399 0.891482728 0.897600355 0.901699534 0.905547594 0.907343341 0.907457101 0.919199725 0.963531874 1.349588233 1.475446136</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.56523538" y3="2.50447016" z3="3.5921776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.5996867" y3="2.13796702" z3="3.46140704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47144026" y3="3.45822201" z3="3.04034644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.43136884" y3="2.71525428" z3="4.66751716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.56080571" y3="1.46462324" z3="3.09140334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53881192" y3="1.8899063" z3="3.13740659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76042356" y3="1.26105649" z3="2.02095317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60065479" y3="0.15068897" z3="3.87993984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05368362" y3="-0.63405278" z3="3.32517598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63857399" y3="-0.21951014" z3="3.94909323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03096097" y3="0.26755134" z3="5.29165581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.27840827" y3="1.2486594" z3="5.74203455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92496173" y3="0.2287106" z3="5.25950272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54614019" y3="-0.80114818" z3="6.27202411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41201858" y3="-1.69694572" z3="8.63115546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32841541" y3="-2.2336694" z3="8.32179591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62296728" y3="-1.24894992" z3="9.62724399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29433558" y3="-2.73973073" z3="8.81416167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59811537" y3="-3.47479007" z3="9.59014961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39009128" y3="-2.23218797" z3="9.20480273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95006673" y3="-3.48664074" z3="7.52454366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50202369" y3="-2.77171786" z3="6.8105477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.88806132" y3="-3.81726768" z3="7.04513538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01430752" y3="-4.68461194" z3="7.70783199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11531997" y3="-5.18942395" z3="6.73180336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49362981" y3="-5.42843835" z3="8.37472061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36340674" y3="-4.32858281" z3="8.26675477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85666938" y3="-3.56623538" z3="7.636203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29159747" y3="-3.91452294" z3="9.28754039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02503011" y3="-5.21323586" z3="8.30990233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35318083" y3="-1.66839681" z3="5.87114427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13588908" y3="-0.63029871" z3="7.61154471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.29844122" y3="0.0519639" z3="7.80543303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15234765" y3="2.28185903" z3="6.451605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56025555" y3="2.55239851" z3="5.45976134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37698074" y3="3.01625636" z3="6.72209471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97691355" y3="2.360933" z3="7.18700065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.5565626" y3="0.87533057" z3="6.44238017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33388302" y3="0.1444396" z3="6.15217045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77704238" y3="0.8088849" z3="5.66789366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95106062" y3="0.44308592" z3="7.7768251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81372832" y3="-0.64995897" z3="7.77680466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65659272" y3="0.67831236" z3="8.60364198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62411323" y3="1.12338522" z3="8.11574808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.23802485" y3="2.14736565" z3="7.54949518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2657876" y3="0.88944829" z3="9.14941512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5652,2.5045,3.5922;-4.5997,2.138,3.4614;-3.4714,3.4582,3.0403;-3.4314,2.7153,4.6675;-2.5608,1.4646,3.0914;-1.5388,1.8899,3.1374;-2.7604,1.2611,2.021;-2.6007,.1507,3.8799;-2.0537,-.6341,3.3252;-3.6386,-.2195,3.9491;-2.031,.2676,5.2917;-2.2784,1.2487,5.742;-.925,.2287,5.2595;-2.5461,-.8011,6.272;-2.412,-1.6969,8.6312;-3.3284,-2.2337,8.3218;-2.623,-1.2489,9.6272;-1.2943,-2.7397,8.8142;-1.5981,-3.4748,9.5901;-.3901,-2.2322,9.2048;-.9501,-3.4866,7.5245;-.502,-2.7717,6.8105;-1.8881,-3.8173,7.0451;-.0143,-4.6846,7.7078;.1153,-5.1894,6.7318;-.4936,-5.4284,8.3747;1.3634,-4.3286,8.2668;1.8567,-3.5662,7.6362;1.2916,-3.9145,9.2875;2.025,-5.2132,8.3099;-3.3532,-1.6684,5.8711;-2.1359,-.6303,7.6115;-1.2984,.052,7.8054;-6.1523,2.2819,6.4516;-6.5603,2.5524,5.4598;-5.377,3.0163,6.7221;-6.9769,2.3609,7.187;-5.5566,.8753,6.4424;-6.3339,.1444,6.1522;-4.777,.8089,5.6679;-4.9511,.4431,7.7768;-4.8137,-.65,7.7768;-5.6566,.6783,8.6036;-3.6241,1.1234,8.1157;-3.238,2.1474,7.5495;-3.2658,.8894,9.1494;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724139040167</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">0.000155904601 0.000032725391 0.038284955005 0.008425326406</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002886380490 0.001924253660</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008319444 0.000002368 0.000140559 0.000233294 0.000337914 0.000506831 0.000881145 0.001027710 0.001133694 0.001573428 0.002158505 0.002446814 0.003194347 0.003930595 0.004272145 0.004401321 0.005261450 0.005895911 0.006907338 0.007469733 0.009099266 0.010655608 0.013030694 0.014513583 0.015603320 0.018962635 0.019727606 0.023222166 0.027791835 0.032265866 0.032797622 0.032899007 0.033193445 0.035460635 0.037528196 0.042741758 0.045180826 0.046322077 0.047769892 0.048385704 0.049615362 0.050569164 0.051801017 0.052309249 0.053091351 0.055172512 0.057610856 0.057968991 0.060931227 0.064008944 0.066877071 0.069078765 0.071829055 0.074087971 0.076470851 0.077046612 0.077790724 0.081502692 0.083802516 0.089547106 0.091580611 0.098944859 0.099312047 0.100704843 0.105468119 0.108255216 0.113100290 0.113914169 0.115950578 0.122497249 0.129616249 0.135889321 0.137960486 0.139145162 0.144815715 0.149934927 0.164829639 0.168364444 0.171484104 0.172572082 0.184009304 0.188457891 0.193501419 0.204233865 0.211554476 0.213357807 0.217202726 0.234964088 0.252615672 0.260164208 0.292674469 0.311777849 0.350551255 0.371987092 0.411575528 0.452098467 0.499863509 0.514764583 0.581175248 0.605496346 0.625125327 0.642761984 0.672618490 0.738096805 0.742565412 0.750402771 0.756802621 0.769504285 0.769809213 0.774060932 0.785219825 0.786269250 0.797907428 0.799843241 0.804737615 0.810126755 0.815021844 0.839328385 0.848528584 0.853462135 0.858963141 0.864376714 0.891490354 0.897600717 0.901708704 0.905552196 0.907347881 0.907456920 0.919199906 0.963555992 1.349637151 1.475448436</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55730514" y3="2.5014667" z3="3.5867902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59129739" y3="2.13478956" z3="3.45342365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46137425" y3="3.45356312" z3="3.03302448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42725452" y3="2.71502128" z3="4.66173586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.5510601" y3="1.46002128" z3="3.092951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52924558" y3="1.88561143" z3="3.1411332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74695723" y3="1.2526531" z3="2.02243912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59348131" y3="0.14869347" z3="3.88611514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04412349" y3="-0.63810563" z3="3.33637749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.6315982" y3="-0.2215545" z3="3.95259658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.02907574" y3="0.27072526" z3="5.29957982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.28231869" y3="1.25158215" z3="5.74779945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92268287" y3="0.23668226" z3="5.27133491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54299492" y3="-0.79862928" z3="6.27972501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41037288" y3="-1.69182666" z3="8.64038296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32968236" y3="-2.22653082" z3="8.33612252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61511072" y3="-1.24305089" z3="9.63726107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29413122" y3="-2.73730423" z3="8.81797039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59386219" y3="-3.46921992" z3="9.59850046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38568924" y3="-2.23072409" z3="9.20009062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96178911" y3="-3.48945271" z3="7.52833287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52266757" y3="-2.77708974" z3="6.8062072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.90409729" y3="-3.82402388" z3="7.06020809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.02168472" y3="-4.68460497" z3="7.70728624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09424522" y3="-5.19680742" z3="6.7330961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49017685" y3="-5.42391016" z3="8.38717839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36405516" y3="-4.32208991" z3="8.24269259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.84716544" y3="-3.56474893" z3="7.59791804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30716018" y3="-3.89915008" z3="9.26109593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02732182" y3="-5.20554435" z3="8.28357024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.34650547" y3="-1.66864586" z3="5.87813853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.136526" y3="-0.62506814" z3="7.62019687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30105509" y3="0.05920895" z3="7.81487799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15578562" y3="2.27960597" z3="6.4515746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56180463" y3="2.55280827" z3="5.4596422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38254629" y3="3.01462375" z3="6.72677849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.98241923" y3="2.35408139" z3="7.18520299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55696796" y3="0.874414" z3="6.43871618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33188268" y3="0.1429616" z3="6.14336674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77519438" y3="0.81295188" z3="5.66610135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95439679" y3="0.43825876" z3="7.77329876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.8139998" y3="-0.65449553" z3="7.7681225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66342915" y3="0.66748411" z3="8.59893012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.63008742" y3="1.12100032" z3="8.11916065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.24421179" y3="2.14714956" z3="7.55599007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27707074" y3="0.88767575" z3="9.15485062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5573,2.5015,3.5868;-4.5913,2.1348,3.4534;-3.4614,3.4536,3.033;-3.4273,2.715,4.6617;-2.5511,1.46,3.093;-1.5292,1.8856,3.1411;-2.747,1.2527,2.0224;-2.5935,.1487,3.8861;-2.0441,-.6381,3.3364;-3.6316,-.2216,3.9526;-2.0291,.2707,5.2996;-2.2823,1.2516,5.7478;-.9227,.2367,5.2713;-2.543,-.7986,6.2797;-2.4104,-1.6918,8.6404;-3.3297,-2.2265,8.3361;-2.6151,-1.2431,9.6373;-1.2941,-2.7373,8.818;-1.5939,-3.4692,9.5985;-.3857,-2.2307,9.2001;-.9618,-3.4895,7.5283;-.5227,-2.7771,6.8062;-1.9041,-3.824,7.0602;-.0217,-4.6846,7.7073;.0942,-5.1968,6.7331;-.4902,-5.4239,8.3872;1.3641,-4.3221,8.2427;1.8472,-3.5647,7.5979;1.3072,-3.8992,9.2611;2.0273,-5.2055,8.2836;-3.3465,-1.6686,5.8781;-2.1365,-.6251,7.6202;-1.3011,.0592,7.8149;-6.1558,2.2796,6.4516;-6.5618,2.5528,5.4596;-5.3825,3.0146,6.7268;-6.9824,2.3541,7.1852;-5.557,.8744,6.4387;-6.3319,.143,6.1434;-4.7752,.813,5.6661;-4.9544,.4383,7.7733;-4.814,-.6545,7.7681;-5.6634,.6675,8.5989;-3.6301,1.121,8.1192;-3.2442,2.1471,7.556;-3.2771,.8877,9.1549;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724138374764</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">0.000519809004 0.000106213653 0.031855759377 0.007048800239</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008272092 0.000022696 0.000108653 0.000140893 0.000239891 0.000520889 0.000896267 0.001062698 0.001166299 0.001576863 0.002139757 0.002405930 0.003197462 0.003941941 0.004250451 0.004394223 0.005245161 0.005893071 0.006904355 0.007481236 0.009098913 0.010656962 0.013028982 0.014508793 0.015602186 0.018958124 0.019727237 0.023222552 0.027784928 0.032267410 0.032804964 0.032902345 0.033192413 0.035461782 0.037526544 0.042742346 0.045177234 0.046321629 0.047769327 0.048382517 0.049611629 0.050572814 0.051808669 0.052336937 0.053096059 0.055167648 0.057617077 0.057974595 0.060915802 0.064010915 0.066873674 0.069067912 0.071830463 0.074087422 0.076467974 0.077055169 0.077796909 0.081503779 0.083808498 0.089575238 0.091605266 0.098944208 0.099312407 0.100705431 0.105470813 0.108254245 0.113112983 0.113912624 0.115953384 0.122496801 0.129615984 0.135886844 0.137957987 0.139158981 0.144832797 0.149970311 0.164845487 0.168369586 0.171482508 0.172573242 0.184020193 0.188457918 0.193553983 0.204226626 0.211548282 0.213346052 0.217237868 0.235008821 0.252625274 0.260211356 0.292693002 0.311795423 0.350578668 0.371985773 0.411576000 0.452133970 0.499860286 0.514758751 0.581175099 0.605506588 0.625159992 0.642763813 0.672627469 0.738102284 0.742585814 0.750403535 0.756810449 0.769504733 0.769807430 0.774061594 0.785217475 0.786284521 0.797920613 0.799849149 0.804736777 0.810126434 0.815021141 0.839326481 0.848538319 0.853472925 0.858996391 0.864424120 0.891493850 0.897633540 0.901707380 0.905558588 0.907346557 0.907459183 0.919207687 0.963553665 1.349644656 1.475456545</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55617133" y3="2.50754807" z3="3.58664439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59273961" y3="2.14594066" z3="3.45879186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45799375" y3="3.45820624" z3="3.03034803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42009199" y3="2.72266021" z3="4.66079274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55769985" y3="1.46026356" z3="3.08924781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53331572" y3="1.88012898" z3="3.13292133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75917816" y3="1.25374236" z3="2.01972586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60408399" y3="0.14942209" z3="3.88246001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.06087598" y3="-0.64011707" z3="3.33078191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.64386386" y3="-0.21539469" z3="3.95245787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03386238" y3="0.2684939" z3="5.29367951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.28336914" y3="1.24922257" z3="5.74391539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92771106" y3="0.23214968" z3="5.26065656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54601921" y3="-0.80100181" z3="6.27449949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41002187" y3="-1.69467296" z3="8.63457436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32685802" y3="-2.2322343" z3="8.32807477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61857391" y3="-1.24658345" z3="9.63101326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29112714" y3="-2.73649922" z3="8.81487008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59204077" y3="-3.47092647" z3="9.59261389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38596975" y3="-2.22799172" z3="9.20215981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95041908" y3="-3.48468333" z3="7.52498504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50303524" y3="-2.77087064" z3="6.8093773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.88978627" y3="-3.81465875" z3="7.04778209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01566408" y3="-4.68361636" z3="7.70733242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11103202" y3="-5.18974994" z3="6.73145979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49460908" y3="-5.42610921" z3="8.3761941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36393374" y3="-4.32872654" z3="8.26273314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85730277" y3="-3.56819653" z3="7.6297738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29496415" y3="-3.91274064" z3="9.28309055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02424433" y3="-5.2144068" z3="8.30593898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35003435" y3="-1.67107875" z3="5.8738329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13746477" y3="-0.62755689" z3="7.61440335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30152274" y3="0.05662047" z3="7.80780848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15508221" y3="2.28218273" z3="6.45671274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56272636" y3="2.55758708" z3="5.46607139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38017267" y3="3.01551505" z3="6.73141871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.98006471" y3="2.35676407" z3="7.19212758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55822376" y3="0.87617057" z3="6.4405927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33458383" y3="0.14605478" z3="6.14541888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77771571" y3="0.81516771" z3="5.66651834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95364476" y3="0.43726334" z3="7.77329496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81421078" y3="-0.65564246" z3="7.76626523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66093906" y3="0.66584122" z3="8.60058854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62808977" y3="1.1184515" z3="8.11728853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.24244633" y3="2.14473412" z3="7.55446524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27344278" y3="0.88378382" z3="9.15218456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5562,2.5075,3.5866;-4.5927,2.1459,3.4588;-3.458,3.4582,3.0303;-3.4201,2.7227,4.6608;-2.5577,1.4603,3.0892;-1.5333,1.8801,3.1329;-2.7592,1.2537,2.0197;-2.6041,.1494,3.8825;-2.0609,-.6401,3.3308;-3.6439,-.2154,3.9525;-2.0339,.2685,5.2937;-2.2834,1.2492,5.7439;-.9277,.2321,5.2607;-2.546,-.801,6.2745;-2.41,-1.6947,8.6346;-3.3269,-2.2322,8.3281;-2.6186,-1.2466,9.631;-1.2911,-2.7365,8.8149;-1.592,-3.4709,9.5926;-.386,-2.228,9.2022;-.9504,-3.4847,7.525;-.503,-2.7709,6.8094;-1.8898,-3.8147,7.0478;-.0157,-4.6836,7.7073;.111,-5.1897,6.7315;-.4946,-5.4261,8.3762;1.3639,-4.3287,8.2627;1.8573,-3.5682,7.6298;1.295,-3.9127,9.2831;2.0242,-5.2144,8.3059;-3.35,-1.6711,5.8738;-2.1375,-.6276,7.6144;-1.3015,.0566,7.8078;-6.1551,2.2822,6.4567;-6.5627,2.5576,5.4661;-5.3802,3.0155,6.7314;-6.9801,2.3568,7.1921;-5.5582,.8762,6.4406;-6.3346,.1461,6.1454;-4.7777,.8152,5.6665;-4.9536,.4373,7.7733;-4.8142,-.6556,7.7663;-5.6609,.6658,8.6006;-3.6281,1.1185,8.1173;-3.2424,2.1447,7.5545;-3.2734,.8838,9.1522;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724139148898</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">0.000176369877 0.000050430192 0.009639834041 0.002878908973</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002551456115 0.001700970743</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008351241 0.000075941 0.000098628 0.000141877 0.000316227 0.000514707 0.000864279 0.001067495 0.001169553 0.001551205 0.002130783 0.002389211 0.003196790 0.003958520 0.004254569 0.004415580 0.005274697 0.005891430 0.006905390 0.007509984 0.009102671 0.010663383 0.013031914 0.014535943 0.015600784 0.018962321 0.019730109 0.023222357 0.027788368 0.032268082 0.032809239 0.032902592 0.033197915 0.035463711 0.037526729 0.042742467 0.045175178 0.046322756 0.047769945 0.048387425 0.049611806 0.050572880 0.051811165 0.052335856 0.053103554 0.055171769 0.057618153 0.057974922 0.060927147 0.064012238 0.066871385 0.069068516 0.071830309 0.074088878 0.076471365 0.077054224 0.077797650 0.081503219 0.083814431 0.089578368 0.091609862 0.098944366 0.099312090 0.100706330 0.105474027 0.108254680 0.113113698 0.113914116 0.115954837 0.122497558 0.129616385 0.135889129 0.137960066 0.139164769 0.144831087 0.149971483 0.164849114 0.168378289 0.171493019 0.172576198 0.184026955 0.188463544 0.193553365 0.204225450 0.211561292 0.213355570 0.217242670 0.235048209 0.252643787 0.260225202 0.292697460 0.311810405 0.350625881 0.371986314 0.411588335 0.452147449 0.499866565 0.514768422 0.581188861 0.605512373 0.625158784 0.642762106 0.672627804 0.738122092 0.742592636 0.750402110 0.756812352 0.769508570 0.769810762 0.774073418 0.785217553 0.786295582 0.797937299 0.799867572 0.804737347 0.810128395 0.815020857 0.839332288 0.848540488 0.853490810 0.859004673 0.864447413 0.891500193 0.897633137 0.901712874 0.905559310 0.907349251 0.907467096 0.919216550 0.963577350 1.349666642 1.475459017</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55791075" y3="2.5039917" z3="3.58610888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59304497" y3="2.13884519" z3="3.45673276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46207513" y3="3.45482702" z3="3.02949699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42407896" y3="2.72001144" z3="4.66047159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55525614" y3="1.45978598" z3="3.09072014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53227212" y3="1.88270688" z3="3.13665745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75386538" y3="1.25291723" z3="2.02072739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59941548" y3="0.14864787" z3="3.88353291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05308309" y3="-0.63909729" z3="3.33245534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63827132" y3="-0.21907151" z3="3.95175411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03205063" y3="0.26852608" z3="5.29583099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.28255208" y3="1.24929698" z3="5.74522523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92597175" y3="0.23241116" z3="5.26514062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54585397" y3="-0.80064704" z3="6.27617753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41155459" y3="-1.6951937" z3="8.63603579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32924847" y3="-2.23150719" z3="8.32955538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.6192801" y3="-1.24706012" z3="9.63274007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29373128" y3="-2.73844024" z3="8.81576768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59480284" y3="-3.47228689" z3="9.59398801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38770943" y3="-2.23068387" z3="9.20213463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95491726" y3="-3.48744034" z3="7.52582826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51153985" y3="-2.7734225" z3="6.8080518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.89484123" y3="-3.82037264" z3="7.0518147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01635065" y3="-4.68350538" z3="7.70667923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10798169" y3="-5.19078436" z3="6.73122757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49032803" y3="-5.42615036" z3="8.3786136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36426662" y3="-4.32381998" z3="8.25593386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85213544" y3="-3.562494" z3="7.62013397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29832043" y3="-3.90709361" z3="9.27604126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02757595" y3="-5.20722027" z3="8.29728305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35067451" y3="-1.66972722" z3="5.87500685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13764092" y3="-0.62809573" z3="7.61619402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30146735" y3="0.05564803" z3="7.81041716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1538573" y3="2.28299769" z3="6.45537316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.56021967" y3="2.55801583" z3="5.46412233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37907555" y3="3.0162781" z3="6.73064826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97970715" y3="2.35822358" z3="7.18973124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55731708" y3="0.87684247" z3="6.44059317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33366792" y3="0.1468109" z3="6.14548587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77635003" y3="0.8148792" z3="5.66715351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95381804" y3="0.43874203" z3="7.77404421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81503969" y3="-0.65410808" z3="7.76827554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66134252" y3="0.6686327" z3="8.60058372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62823541" y3="1.11945819" z3="8.11851072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.24194578" y3="2.14532076" z3="7.55550267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27388454" y3="0.88486151" z3="9.153385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5579,2.504,3.5861;-4.593,2.1388,3.4567;-3.4621,3.4548,3.0295;-3.4241,2.72,4.6605;-2.5553,1.4598,3.0907;-1.5323,1.8827,3.1367;-2.7539,1.2529,2.0207;-2.5994,.1486,3.8835;-2.0531,-.6391,3.3325;-3.6383,-.2191,3.9518;-2.0321,.2685,5.2958;-2.2826,1.2493,5.7452;-.926,.2324,5.2651;-2.5459,-.8006,6.2762;-2.4116,-1.6952,8.636;-3.3292,-2.2315,8.3296;-2.6193,-1.2471,9.6327;-1.2937,-2.7384,8.8158;-1.5948,-3.4723,9.594;-.3877,-2.2307,9.2021;-.9549,-3.4874,7.5258;-.5115,-2.7734,6.8081;-1.8948,-3.8204,7.0518;-.0164,-4.6835,7.7067;.108,-5.1908,6.7312;-.4903,-5.4262,8.3786;1.3643,-4.3238,8.2559;1.8521,-3.5625,7.6201;1.2983,-3.9071,9.276;2.0276,-5.2072,8.2973;-3.3507,-1.6697,5.875;-2.1376,-.6281,7.6162;-1.3015,.0556,7.8104;-6.1539,2.283,6.4554;-6.5602,2.558,5.4641;-5.3791,3.0163,6.7306;-6.9797,2.3582,7.1897;-5.5573,.8768,6.4406;-6.3337,.1468,6.1455;-4.7764,.8149,5.6672;-4.9538,.4387,7.774;-4.815,-.6541,7.7683;-5.6613,.6686,8.6006;-3.6282,1.1195,8.1185;-3.2419,2.1453,7.5555;-3.2739,.8849,9.1534;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724139611711</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">0.000126709506 0.000029779272 0.011522973926 0.004117902445</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003551430478 0.002367620318</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008409825 0.000020752 0.000077180 0.000136501 0.000278180 0.000526241 0.000849663 0.001057766 0.001242075 0.001527765 0.002117932 0.002345180 0.003201166 0.003971008 0.004251943 0.004420235 0.005280848 0.005889274 0.006910392 0.007545944 0.009109921 0.010671700 0.013035963 0.014564351 0.015604536 0.018966584 0.019733066 0.023224764 0.027789026 0.032268079 0.032811792 0.032903129 0.033203780 0.035468438 0.037527226 0.042744061 0.045174440 0.046324054 0.047770548 0.048390722 0.049611150 0.050573554 0.051813944 0.052339920 0.053112987 0.055188993 0.057625471 0.057977713 0.060931788 0.064011383 0.066868114 0.069060497 0.071829839 0.074088605 0.076478607 0.077054685 0.077795681 0.081503897 0.083831876 0.089586094 0.091615770 0.098944572 0.099313558 0.100709331 0.105480597 0.108254561 0.113114653 0.113915710 0.115956358 0.122498307 0.129617558 0.135892266 0.137962124 0.139177665 0.144827079 0.149975735 0.164852549 0.168394077 0.171500597 0.172579601 0.184033733 0.188495080 0.193595020 0.204224489 0.211581973 0.213358993 0.217269478 0.235104862 0.252686540 0.260285166 0.292725389 0.311846154 0.350685545 0.371994634 0.411602813 0.452167669 0.499874958 0.514774420 0.581197097 0.605517727 0.625163336 0.642787402 0.672630193 0.738151539 0.742617410 0.750409868 0.756813700 0.769512247 0.769813875 0.774082367 0.785218410 0.786305513 0.797972429 0.799882252 0.804739066 0.810132045 0.815024814 0.839336656 0.848542849 0.853547727 0.859012571 0.864458581 0.891511460 0.897655150 0.901718606 0.905564673 0.907350780 0.907483578 0.919223174 0.963605914 1.349689130 1.475460447</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55390667" y3="2.50040551" z3="3.57984468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.58893982" y3="2.13499176" z3="3.45062245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45708762" y3="3.44908384" z3="3.0200259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42144085" y3="2.7203967" z3="4.65340237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55072678" y3="1.45416041" z3="3.08987253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5275475" y3="1.87651028" z3="3.13716717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74676122" y3="1.24433624" z3="2.01998101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59804863" y3="0.14530787" z3="3.88631692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0504772" y3="-0.64446094" z3="3.33920857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63735874" y3="-0.22156546" z3="3.95244945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03495495" y3="0.26860241" z3="5.30000479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92857261" y3="0.23605019" z3="5.27246668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54846606" y3="-0.80135563" z3="6.27965231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2969215" y3="-2.74076857" z3="8.81684584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39166384" y3="-2.23322558" z3="9.20498702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95684576" y3="-3.48645808" z3="7.52549097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51608295" y3="-2.76979647" z3="6.80876677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01467972" y3="-4.68028759" z3="7.70324987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10733979" y3="-5.18759104" z3="6.72729132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.48456492" y3="-5.42399458" z3="8.37711555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36749023" y3="-4.31699221" z3="8.24719732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03270969" y3="-5.19922541" z3="8.28704898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35229064" y3="-1.67087628" z3="5.87748485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.14133441" y3="-0.62933198" z3="7.62008271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30513681" y3="0.05394257" z3="7.81516771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15062019" y3="2.28703154" z3="6.45646437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.55520713" y3="2.56327375" z3="5.46486597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37418472" y3="3.01808701" z3="6.73297168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97709524" y3="2.36405989" z3="7.18978818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55747688" y3="0.87955076" z3="6.44199725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33513815" y3="0.15143222" z3="6.14530917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77554348" y3="0.81620758" z3="5.66965752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95679185" y3="0.43952739" z3="7.77605469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81890401" y3="-0.65353972" z3="7.76906806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66583462" y3="0.66904301" z3="8.60160344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.63095936" y3="1.11822925" z3="8.1236362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.2427319" y3="2.14469067" z3="7.5630161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2783596" y3="0.8812402" z3="9.1586244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5539,2.5004,3.5798;-4.5889,2.135,3.4506;-3.4571,3.4491,3.02;-3.4214,2.7204,4.6534;-2.5507,1.4542,3.0899;-1.5275,1.8765,3.1372;-2.7468,1.2443,2.02;-2.598,.1453,3.8863;-2.0505,-.6445,3.3392;-3.6374,-.2216,3.9524;-2.035,.2686,5.3;-2.2897,1.2491,5.7479;-.9286,.2361,5.2725;-2.5485,-.8014,6.2797;-2.4153,-1.6979,8.6384;-3.3324,-2.2341,8.3308;-2.6236,-1.2514,9.6356;-1.2969,-2.7408,8.8168;-1.5979,-3.4766,9.5931;-.3917,-2.2332,9.205;-.9568,-3.4865,7.5255;-.5161,-2.7698,6.8088;-1.8963,-3.821,7.0515;-.0147,-4.6803,7.7032;.1073,-5.1876,6.7273;-.4846,-5.424,8.3771;1.3675,-4.317,8.2472;1.8519,-3.5554,7.6086;1.3044,-3.8989,9.2672;2.0327,-5.1992,8.287;-3.3523,-1.6709,5.8775;-2.1413,-.6293,7.6201;-1.3051,.0539,7.8152;-6.1506,2.287,6.4565;-6.5552,2.5633,5.4649;-5.3742,3.0181,6.733;-6.9771,2.3641,7.1898;-5.5575,.8796,6.442;-6.3351,.1514,6.1453;-4.7755,.8162,5.6697;-4.9568,.4395,7.7761;-4.8189,-.6535,7.7691;-5.6658,.669,8.6016;-3.631,1.1182,8.1236;-3.2427,2.1447,7.563;-3.2784,.8812,9.1586;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724138918552</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">0.000224627082 0.000060408595 0.014623563513 0.005122445781</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002003320328 0.001335546886</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008562255 0.000046516 0.000077035 0.000113437 0.000204094 0.000493680 0.000840089 0.001035592 0.001289658 0.001524911 0.002100375 0.002282897 0.003200418 0.003973689 0.004227082 0.004441959 0.005298104 0.005887218 0.006917276 0.007592291 0.009118323 0.010674443 0.013037154 0.014644032 0.015606864 0.018962168 0.019736428 0.023226929 0.027790592 0.032273714 0.032812966 0.032903255 0.033205879 0.035470618 0.037527490 0.042744060 0.045174921 0.046322303 0.047771695 0.048392180 0.049611186 0.050574008 0.051824790 0.052342673 0.053127896 0.055199712 0.057626520 0.057984368 0.060958091 0.064011087 0.066862323 0.069058218 0.071828259 0.074087923 0.076476333 0.077050759 0.077792723 0.081503969 0.083864995 0.089605855 0.091627850 0.098944801 0.099314171 0.100709810 0.105496488 0.108257364 0.113114082 0.113915557 0.115962870 0.122498542 0.129617509 0.135891894 0.137962970 0.139212876 0.144824686 0.149977242 0.164859473 0.168439392 0.171501387 0.172585338 0.184045860 0.188501713 0.193621606 0.204214024 0.211579545 0.213368564 0.217268064 0.235108776 0.252742065 0.260335175 0.292740237 0.311876673 0.350718209 0.372003500 0.411609034 0.452173185 0.499892042 0.514775766 0.581200311 0.605519610 0.625168212 0.642798541 0.672631195 0.738181902 0.742636088 0.750414522 0.756816265 0.769513659 0.769817994 0.774100041 0.785220833 0.786310243 0.798020939 0.799892816 0.804746173 0.810140665 0.815030105 0.839338691 0.848543150 0.853623557 0.859024691 0.864460600 0.891542470 0.897670509 0.901721956 0.905566557 0.907354288 0.907488754 0.919224861 0.963663537 1.349695592 1.475465793</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55869541" y3="2.50496065" z3="3.5882174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59410005" y3="2.14055586" z3="3.4590421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46269966" y3="3.45641686" z3="3.0328991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42414081" y3="2.71943181" z3="4.66269739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55683958" y3="1.46096663" z3="3.09080005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53366084" y3="1.88350103" z3="3.13625802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75643441" y3="1.25522873" z3="2.02079884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60073558" y3="0.14909115" z3="3.88241702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05513" y3="-0.63836409" z3="3.33017003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.6396539" y3="-0.21837353" z3="3.95127944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03210583" y3="0.26779053" z3="5.29431791">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54613279" y3="-0.80125351" z3="6.27474705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41190505" y3="-1.69582463" z3="8.63446575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32892882" y3="-2.23256153" z3="8.32697217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62099673" y3="-1.24770011" z3="9.63083342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2939108" y3="-2.73858699" z3="8.81552665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5957308" y3="-3.47284134" z3="9.59303837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38864955" y3="-2.23065914" z3="9.20330777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9531476" y3="-3.48693159" z3="7.52580168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50814151" y3="-2.77267251" z3="6.80925912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.89244036" y3="-3.81904779" z3="7.04993614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01562383" y3="-4.68372424" z3="7.70765898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10958735" y3="-5.19111007" z3="6.73221374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49121858" y3="-5.42608624" z3="8.37894351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36476177" y3="-4.32510449" z3="8.25876138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.8546881" y3="-3.56459176" z3="7.62323456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29774086" y3="-3.90763922" z3="9.27867276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02703432" y3="-5.2093222" z3="8.30145334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35139727" y3="-1.67000065" z3="5.8736807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13738741" y3="-0.62899551" z3="7.61456135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30097732" y3="0.05449932" z3="7.80867202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.153925" y3="2.2826389" z3="6.45458745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.5605157" y3="2.55679369" z3="5.46319616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37925109" y3="3.01630373" z3="6.72910129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97965508" y3="2.35837535" z3="7.18900829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55724624" y3="0.87654741" z3="6.44089794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33362642" y3="0.14622976" z3="6.14675256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77656254" y3="0.81381754" z3="5.66730537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95327419" y3="0.43974076" z3="7.77454491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81478112" y3="-0.65319539" z3="7.77006797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66037456" y3="0.67082679" z3="8.60120007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.6273681" y3="1.12039853" z3="8.11769667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.2410883" y3="2.14576928" z3="7.55393273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27184944" y3="0.88571873" z3="9.15214943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5587,2.505,3.5882;-4.5941,2.1406,3.459;-3.4627,3.4564,3.0329;-3.4241,2.7194,4.6627;-2.5568,1.461,3.0908;-1.5337,1.8835,3.1363;-2.7564,1.2552,2.0208;-2.6007,.1491,3.8824;-2.0551,-.6384,3.3302;-3.6397,-.2184,3.9513;-2.0321,.2678,5.2943;-2.2814,1.2487,5.7441;-.926,.2307,5.2627;-2.5461,-.8013,6.2747;-2.4119,-1.6958,8.6345;-3.3289,-2.2326,8.327;-2.621,-1.2477,9.6308;-1.2939,-2.7386,8.8155;-1.5957,-3.4728,9.593;-.3886,-2.2307,9.2033;-.9531,-3.4869,7.5258;-.5081,-2.7727,6.8093;-1.8924,-3.819,7.0499;-.0156,-4.6837,7.7077;.1096,-5.1911,6.7322;-.4912,-5.4261,8.3789;1.3648,-4.3251,8.2588;1.8547,-3.5646,7.6232;1.2977,-3.9076,9.2787;2.027,-5.2093,8.3015;-3.3514,-1.67,5.8737;-2.1374,-.629,7.6146;-1.301,.0545,7.8087;-6.1539,2.2826,6.4546;-6.5605,2.5568,5.4632;-5.3793,3.0163,6.7291;-6.9797,2.3584,7.189;-5.5572,.8765,6.4409;-6.3336,.1462,6.1468;-4.7766,.8138,5.6673;-4.9533,.4397,7.7745;-4.8148,-.6532,7.7701;-5.6604,.6708,8.6012;-3.6274,1.1204,8.1177;-3.2411,2.1458,7.5539;-3.2718,.8857,9.1521;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724139630548</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">0.000092725778 0.000019344386 0.016754603940 0.006006399249</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004853019400 0.003235346266</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008599623 0.000014693 0.000085023 0.000168451 0.000254329 0.000472408 0.000832466 0.001008502 0.001388570 0.001499130 0.002090656 0.002257875 0.003214824 0.003987221 0.004223614 0.004446194 0.005287325 0.005886114 0.006916936 0.007621653 0.009123271 0.010679696 0.013041296 0.014671221 0.015611215 0.018970064 0.019742781 0.023228033 0.027792790 0.032275583 0.032820291 0.032903780 0.033213698 0.035473513 0.037527588 0.042745533 0.045173661 0.046324451 0.047773313 0.048393622 0.049611299 0.050574478 0.051826767 0.052346321 0.053133336 0.055214252 0.057632642 0.057995405 0.060970221 0.064012006 0.066863623 0.069057903 0.071828403 0.074090850 0.076493939 0.077051346 0.077790726 0.081504419 0.083873004 0.089614169 0.091634070 0.098949652 0.099315220 0.100711750 0.105502438 0.108258834 0.113114998 0.113917462 0.115963990 0.122499622 0.129618595 0.135894558 0.137966204 0.139226671 0.144823834 0.149982876 0.164862091 0.168451943 0.171504237 0.172586360 0.184055724 0.188517518 0.193702295 0.204211981 0.211598967 0.213370618 0.217287320 0.235142549 0.252773651 0.260367630 0.292779795 0.311933029 0.350811018 0.372006454 0.411632564 0.452187268 0.499903167 0.514783328 0.581208127 0.605525170 0.625174454 0.642825679 0.672634027 0.738211744 0.742655068 0.750441316 0.756817799 0.769521755 0.769821074 0.774106617 0.785225216 0.786319000 0.798051432 0.799911125 0.804757077 0.810147817 0.815032790 0.839342197 0.848544476 0.853670721 0.859035958 0.864472868 0.891550378 0.897687444 0.901729167 0.905576809 0.907355757 0.907498398 0.919230510 0.963712923 1.349720465 1.475468466</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55556188" y3="2.50418168" z3="3.57970419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59209731" y3="2.14111429" z3="3.45556704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45881161" y3="3.45169322" z3="3.01762304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41788521" y3="2.72590384" z3="4.65236482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.5572361" y3="1.45466256" z3="3.08682052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53260934" y3="1.87392114" z3="3.13074997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75745845" y3="1.24542524" z3="2.01758507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60597488" y3="0.1457476" z3="3.88301833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.06172206" y3="-0.64509398" z3="3.33430601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.64602398" y3="-0.21865881" z3="3.95123295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03930571" y3="0.26668837" z3="5.29542422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.29097007" y3="1.2472333" z3="5.74457871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.93321107" y3="0.23189735" z3="5.26506528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.55265695" y3="-0.80334627" z3="6.27526659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41683453" y3="-1.70326001" z3="8.6321677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.33228072" y3="-2.24084742" z3="8.32079588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62929773" y3="-1.25761099" z3="9.62923617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29703897" y3="-2.74416483" z3="8.81374932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60051324" y3="-3.48236638" z3="9.58702293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39449947" y3="-2.23546259" z3="9.20760068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94845772" y3="-3.4861315" z3="7.52201481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50291525" y3="-2.76715543" z3="6.81035486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.8846903" y3="-3.81964891" z3="7.04082677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00710177" y3="-4.67989775" z3="7.70261392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12634196" y3="-5.18069725" z3="6.72503122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.48327631" y3="-5.42832003" z3="8.36659488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36792489" y3="-4.31840792" z3="8.26443386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85709528" y3="-3.5507937" z3="7.63734687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2928337" y3="-3.90900255" z3="9.28687409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03458188" y3="-5.19913252" z3="8.30483354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35956153" y3="-1.67051293" z3="5.87379131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.14153937" y3="-0.63436529" z3="7.61467125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30427349" y3="0.04790894" z3="7.80934066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14727404" y3="2.29064316" z3="6.45825881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.55147528" y3="2.56695902" z3="5.46647066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36963413" y3="3.02074652" z3="6.73415328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97361505" y3="2.36944749" z3="7.19177149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55651311" y3="0.88198502" z3="6.44450035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33560633" y3="0.15498916" z3="6.14942373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77544231" y3="0.8162484" z3="5.67158126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95567382" y3="0.44214083" z3="7.77863441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.82016434" y3="-0.65115016" z3="7.77367783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66321135" y3="0.67472351" z3="8.60449094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62837212" y3="1.11869495" z3="8.12446222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.23912334" y3="2.14466299" z3="7.5641413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27283628" y3="0.87886489" z3="9.15771449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5556,2.5042,3.5797;-4.5921,2.1411,3.4556;-3.4588,3.4517,3.0176;-3.4179,2.7259,4.6524;-2.5572,1.4547,3.0868;-1.5326,1.8739,3.1307;-2.7575,1.2454,2.0176;-2.606,.1457,3.883;-2.0617,-.6451,3.3343;-3.646,-.2187,3.9512;-2.0393,.2667,5.2954;-2.291,1.2472,5.7446;-.9332,.2319,5.2651;-2.5527,-.8033,6.2753;-2.4168,-1.7033,8.6322;-3.3323,-2.2408,8.3208;-2.6293,-1.2576,9.6292;-1.297,-2.7442,8.8137;-1.6005,-3.4824,9.587;-.3945,-2.2355,9.2076;-.9485,-3.4861,7.522;-.5029,-2.7672,6.8104;-1.8847,-3.8196,7.0408;-.0071,-4.6799,7.7026;.1263,-5.1807,6.725;-.4833,-5.4283,8.3666;1.3679,-4.3184,8.2644;1.8571,-3.5508,7.6373;1.2928,-3.909,9.2869;2.0346,-5.1991,8.3048;-3.3596,-1.6705,5.8738;-2.1415,-.6344,7.6147;-1.3043,.0479,7.8093;-6.1473,2.2906,6.4583;-6.5515,2.567,5.4665;-5.3696,3.0207,6.7342;-6.9736,2.3694,7.1918;-5.5565,.882,6.4445;-6.3356,.155,6.1494;-4.7754,.8162,5.6716;-4.9557,.4421,7.7786;-4.8202,-.6512,7.7737;-5.6632,.6747,8.6045;-3.6284,1.1187,8.1245;-3.2391,2.1447,7.5641;-3.2728,.8789,9.1577;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724138385491</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">0.000304430892 0.000072059210 0.018608852308 0.005986930100</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008600982 0.000022663 0.000075518 0.000110002 0.000267111 0.000459697 0.000850674 0.001007002 0.001410904 0.001504723 0.002083982 0.002253896 0.003216211 0.003993635 0.004221390 0.004454352 0.005285681 0.005889238 0.006918342 0.007622858 0.009123993 0.010680569 0.013042042 0.014675216 0.015610450 0.018971710 0.019746503 0.023228326 0.027793647 0.032276863 0.032815940 0.032903970 0.033217224 0.035474246 0.037528862 0.042745388 0.045174443 0.046324095 0.047773889 0.048393700 0.049612186 0.050574473 0.051826428 0.052346970 0.053135180 0.055218869 0.057633737 0.057997856 0.060958868 0.064011498 0.066863805 0.069057862 0.071825957 0.074090861 0.076507327 0.077052375 0.077787666 0.081504444 0.083875419 0.089617482 0.091638861 0.098950492 0.099315458 0.100712060 0.105502831 0.108264041 0.113115561 0.113917830 0.115962554 0.122500320 0.129619253 0.135894867 0.137968575 0.139229109 0.144823072 0.149984747 0.164861740 0.168462773 0.171505593 0.172588218 0.184059946 0.188533937 0.193737112 0.204213152 0.211600639 0.213375934 0.217299884 0.235148046 0.252786279 0.260393052 0.292798497 0.311960720 0.350834084 0.372006636 0.411643340 0.452189179 0.499914849 0.514785369 0.581211309 0.605526014 0.625177115 0.642850020 0.672635355 0.738242123 0.742664677 0.750450057 0.756818381 0.769523983 0.769824453 0.774107072 0.785226607 0.786319490 0.798061644 0.799913828 0.804765258 0.810152610 0.815035377 0.839343776 0.848545527 0.853697661 0.859036739 0.864476144 0.891552595 0.897703225 0.901729726 0.905579765 0.907359057 0.907508179 0.919231809 0.963722202 1.349719384 1.475469390</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55747404" y3="2.50440084" z3="3.58703607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.59283994" y3="2.13977305" z3="3.45811306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46144792" y3="3.45525753" z3="3.03060163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42307509" y3="2.72015602" z3="4.66132063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.55551461" y3="1.45988001" z3="3.09092026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53230262" y3="1.88231016" z3="3.13660436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75460574" y3="1.25342854" z3="2.02094917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60002714" y3="0.14851378" z3="3.88334795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05411179" y3="-0.63930335" z3="3.3319339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63901485" y3="-0.2188363" z3="3.95170396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.03232888" y3="0.26787539" z3="5.29555067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.28236946" y3="1.24873086" z3="5.74502618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.92624668" y3="0.23135068" z3="5.26462237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.54644067" y3="-0.80124889" z3="6.27585638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41243276" y3="-1.69608388" z3="8.63552127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.32982594" y3="-2.23250102" z3="8.32834981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62092798" y3="-1.24801243" z3="9.63209753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29456449" y3="-2.73914575" z3="8.81592096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5958787" y3="-3.47303248" z3="9.59401599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38880795" y3="-2.23118642" z3="9.20268693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95505671" y3="-3.48807431" z3="7.52611872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51211291" y3="-2.77378699" z3="6.80830712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.89472988" y3="-3.82171275" z3="7.052046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01566063" y3="-4.68344773" z3="7.70722014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10850891" y3="-5.19128123" z3="6.7319661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.48890845" y3="-5.42597706" z3="8.37990143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36509143" y3="-4.32248569" z3="8.25552415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85235285" y3="-3.56147914" z3="7.61873802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29942048" y3="-3.90480628" z3="9.27534015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02888744" y3="-5.20549791" z3="8.29736403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.35163735" y3="-1.66998245" z3="5.87462569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1379176" y3="-0.6291019" z3="7.61576408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.30158276" y3="0.05443193" z3="7.8100805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15338855" y3="2.28317448" z3="6.454618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-6.55923908" y3="2.55786252" z3="5.46307107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37874707" y3="3.01654725" z3="6.73001866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.97961429" y3="2.35868698" z3="7.18850884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.55691653" y3="0.87700064" z3="6.44064472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33318693" y3="0.14689175" z3="6.14562651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77573277" y3="0.81460676" z3="5.66750373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.95384545" y3="0.43948154" z3="7.77447521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81540908" y3="-0.65342013" z3="7.76949756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66143744" y3="0.67017438" z3="8.60076866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.62811264" y3="1.11993446" z3="8.11880977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.24145385" y3="2.14556846" z3="7.55576053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27330271" y3="0.88482229" z3="9.15340977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.5575,2.5044,3.587;-4.5928,2.1398,3.4581;-3.4614,3.4553,3.0306;-3.4231,2.7202,4.6613;-2.5555,1.4599,3.0909;-1.5323,1.8823,3.1366;-2.7546,1.2534,2.0209;-2.6,.1485,3.8833;-2.0541,-.6393,3.3319;-3.639,-.2188,3.9517;-2.0323,.2679,5.2956;-2.2824,1.2487,5.745;-.9262,.2314,5.2646;-2.5464,-.8012,6.2759;-2.4124,-1.6961,8.6355;-3.3298,-2.2325,8.3283;-2.6209,-1.248,9.6321;-1.2946,-2.7391,8.8159;-1.5959,-3.473,9.594;-.3888,-2.2312,9.2027;-.9551,-3.4881,7.5261;-.5121,-2.7738,6.8083;-1.8947,-3.8217,7.052;-.0157,-4.6834,7.7072;.1085,-5.1913,6.732;-.4889,-5.426,8.3799;1.3651,-4.3225,8.2555;1.8524,-3.5615,7.6187;1.2994,-3.9048,9.2753;2.0289,-5.2055,8.2974;-3.3516,-1.67,5.8746;-2.1379,-.6291,7.6158;-1.3016,.0544,7.8101;-6.1534,2.2832,6.4546;-6.5592,2.5579,5.4631;-5.3787,3.0165,6.73;-6.9796,2.3587,7.1885;-5.5569,.877,6.4406;-6.3332,.1469,6.1456;-4.7757,.8146,5.6675;-4.9538,.4395,7.7745;-4.8154,-.6534,7.7695;-5.6614,.6702,8.6008;-3.6281,1.1199,8.1188;-3.2415,2.1456,7.5558;-3.2733,.8848,9.1534;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.724139679149</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-128.63496383 23.05223207 27.70484723 38.08648897 49.41900603 61.57854763 68.63346942 74.98573815 102.64197386 115.15890019 129.24175286 135.32059784 147.50526125 163.97280414 197.05867168 216.36941211 220.95537117 244.01949797 248.76227844 271.54215463 294.10533572 303.61651068 314.77116673 326.79583518 371.20334124 394.54647942 405.18205133 434.94854251 459.50257371 530.86689063 611.82091404 659.77689966 685.70883369 752.29585228 759.51086911 779.24472684 800.90072034 806.61861689 807.23366423 829.18530633 847.09193556 858.20116676 896.43642311 911.07964454 919.81902555 947.06455960 962.33363762 964.71344963 992.94871549 999.19431947 1024.81506521 1034.84993324 1076.17944867 1086.66722221 1106.86403318 1111.07952273 1113.21818965 1118.99966559 1130.11162211 1136.04712112 1151.16139353 1158.78757481 1196.25691123 1222.00916664 1231.43002530 1246.99714270 1259.95195947 1286.03369606 1302.90975003 1313.96337207 1320.44857806 1324.81442730 1332.39868003 1348.67899408 1367.55895374 1371.46242262 1380.13306077 1384.81991129 1387.18532718 1395.56961359 1401.44945055 1411.73772838 1417.58224782 1428.82118374 1429.08837350 1451.89366369 1459.20420635 1470.41998097 1475.52899546 1479.27818094 1482.75771901 1485.59227025 1486.10996227 1486.46435335 1490.23132306 1492.48986574 1501.34587096 1502.55586310 1506.47167232 1510.34637384 1517.83844486 1677.84954094 1722.48193147 2896.82315964 2953.25083155 2979.26668156 2981.15447105 3003.72583707 3007.09009750 3011.19787346 3013.84894260 3019.50187618 3020.59913518 3033.29370714 3035.33188074 3042.70685894 3045.67606877 3050.51353717 3062.63883540 3063.08635910 3066.17340921 3082.90570085 3095.58070006 3100.98738083 3102.21365965 3104.53531154 3118.47232970 3120.17191307 3126.67147170 3138.98221376 3144.21682888 3149.49194028</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="132">6.70692724 3.64534193 3.31925972 2.94318739 2.70483852 3.03213178 3.16009714 3.24210043 2.58110059 2.72829977 3.17729788 3.33441271 2.27026462 2.11480776 1.77096095 1.64397785 1.91515484 2.30969205 1.98972469 1.78368261 1.59715625 1.92028839 2.23165299 2.55076170 2.58701051 2.98176361 2.34370581 2.39156685 2.75137808 2.13712244 2.15200596 2.30143183 2.89823451 1.32981547 1.26506497 1.32691751 1.35299902 1.31683196 1.54487112 1.91215063 1.44780301 2.14720197 2.50986018 1.74475957 1.79722790 1.82614796 2.00131479 1.65729220 1.22341619 1.72377047 1.72895546 1.67075377 1.52592513 2.00066533 1.95815803 1.75470650 1.95468862 1.73917679 1.66179606 1.87431061 1.86000410 2.07110464 1.61842241 1.43931426 1.41938651 1.27480725 1.37461881 1.28385598 1.18396581 1.20187377 1.22787819 1.14531943 1.21271406 1.25615969 1.27723092 1.39013669 1.41194892 1.37869496 1.39290291 1.46517027 1.58487673 1.51525523 1.46181817 1.40541133 1.39212670 1.10814403 1.09344821 1.08408749 1.10367015 1.07727549 1.06999042 1.09334657 1.09762079 1.08214097 1.09420504 1.05382888 1.07060363 1.09185141 1.06249320 1.05519494 2.79660100 7.35732252 8.60189561 1.08610663 1.06922030 1.07002137 1.07050376 1.06070475 1.04120382 1.06091458 1.05992564 1.04507925 1.04196713 1.09677063 1.07271614 1.07370371 1.07261511 1.10077327 1.09442992 1.09427662 1.09890048 1.10193211 1.10141404 1.10262600 1.10426813 1.10364319 1.09078214 1.10366155 1.10391611 1.09873233 1.08845238 1.09588450</array>
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                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.8282,2.0551,.4228;-4.1784,1.6986,-.563;-4.6868,2.5246,.9379;-3.5273,1.1634,.9998;-2.6676,3.0382,.2561;-2.3974,3.4579,1.2451;-3.0099,3.8946,-.3575;-1.4254,2.4107,-.3866;-.7308,3.2074,-.7116;-1.7045,1.8798,-1.3136;-.6893,1.4361,.5294;-1.4003,.857,1.1505;-.0572,1.9934,1.2475;.1779,.4037,-.2125;1.773,-1.5398,.0419;1.5527,-1.6723,-1.034;1.6811,-2.5427,.5144;3.241,-1.0944,.1712;3.903,-1.8706,-.2695;3.5048,-1.0354,1.2458;3.5253,.2481,-.5045;2.9787,1.0404,.0388;3.0807,.2377,-1.515;5.0081,.618,-.5969;5.1055,1.566,-1.1593;5.5428,-.1473,-1.1938;5.7047,.7721,.7553;5.177,1.5114,1.3854;5.7234,-.181,1.3122;6.7501,1.1115,.6372;.2348,.4296,-1.4616;.7598,-.5871,.607;.7842,-.4043,1.6889;-4.0741,-1.6813,-.5719;-4.8632,-1.0245,-.9834;-4.0921,-1.6024,.5268;-4.326,-2.7237,-.8493;-2.6948,-1.2899,-1.099;-2.6872,-1.3526,-2.2029;-2.492,-.2355,-.8561;-1.5506,-2.1415,-.5515;-.6576,-1.9976,-1.1804;-1.8193,-3.2187,-.6163;-1.1973,-1.8565,.909;-1.9524,-1.2476,1.6689;-.4507,-2.578,1.3256;</scalar>
</formula>
</molecule>
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                        <atom elementType="H" id="a10" x3="-1.70450269" y3="1.87984563" z3="-1.31357887">
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                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
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                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.8282,2.0551,.4228;-4.1784,1.6986,-.563;-4.6868,2.5246,.9379;-3.5273,1.1634,.9998;-2.6676,3.0382,.2561;-2.3974,3.4579,1.2451;-3.0099,3.8946,-.3575;-1.4254,2.4107,-.3866;-.7308,3.2074,-.7116;-1.7045,1.8798,-1.3136;-.6893,1.4361,.5294;-1.4003,.857,1.1505;-.0572,1.9934,1.2475;.1779,.4037,-.2125;1.773,-1.5398,.0419;1.5527,-1.6723,-1.034;1.6811,-2.5427,.5144;3.241,-1.0944,.1712;3.903,-1.8706,-.2695;3.5048,-1.0354,1.2458;3.5253,.2481,-.5045;2.9787,1.0404,.0388;3.0807,.2377,-1.515;5.0081,.618,-.5969;5.1055,1.566,-1.1593;5.5428,-.1473,-1.1938;5.7047,.7721,.7553;5.177,1.5114,1.3854;5.7234,-.181,1.3122;6.7501,1.1115,.6372;.2348,.4296,-1.4616;.7598,-.5871,.607;.7842,-.4043,1.6889;-4.0741,-1.6813,-.5719;-4.8632,-1.0245,-.9834;-4.0921,-1.6024,.5268;-4.326,-2.7237,-.8493;-2.6948,-1.2899,-1.099;-2.6872,-1.3526,-2.2029;-2.492,-.2355,-.8561;-1.5506,-2.1415,-.5515;-.6576,-1.9976,-1.1804;-1.8193,-3.2187,-.6163;-1.1973,-1.8565,.909;-1.9524,-1.2476,1.6689;-.4507,-2.578,1.3256;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724139679149</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.416912671519</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307227007630</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">0.435168046658</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.438944784935</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285194894214</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053732398</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000122329087</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366333806691</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.357805872458</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724139679149</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.416912671519</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307227007630</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">0.435168046658</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.438944784935</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285194894214</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053732398</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000122329087</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366333806691</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.357805872458</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-3.55747404" y3="2.50440084" z3="3.58703607">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-4.59283994" y3="2.13977305" z3="3.45811306">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-3.46144792" y3="3.45525753" z3="3.03060163">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-3.42307509" y3="2.72015602" z3="4.66132063">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-2.55551461" y3="1.45988001" z3="3.09092026">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.53230262" y3="1.88231016" z3="3.13660436">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.75460574" y3="1.25342854" z3="2.02094917">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.60002714" y3="0.14851378" z3="3.88334795">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.05411179" y3="-0.63930335" z3="3.3319339">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-3.63901485" y3="-0.2188363" z3="3.95170396">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.03232888" y3="0.26787539" z3="5.29555067">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-2.28236946" y3="1.24873086" z3="5.74502618">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-0.92624668" y3="0.23135068" z3="5.26462237">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.54644067" y3="-0.80124889" z3="6.27585638">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.41243276" y3="-1.69608388" z3="8.63552127">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.32982594" y3="-2.23250102" z3="8.32834981">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.62092798" y3="-1.24801243" z3="9.63209753">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.29456449" y3="-2.73914575" z3="8.81592096">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.5958787" y3="-3.47303248" z3="9.59401599">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.38880795" y3="-2.23118642" z3="9.20268693">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.95505671" y3="-3.48807431" z3="7.52611872">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.51211291" y3="-2.77378699" z3="6.80830712">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-1.89472988" y3="-3.82171275" z3="7.052046">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.01566063" y3="-4.68344773" z3="7.70722014">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.10850891" y3="-5.19128123" z3="6.7319661">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-0.48890845" y3="-5.42597706" z3="8.37990143">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.36509143" y3="-4.32248569" z3="8.25552415">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.85235285" y3="-3.56147914" z3="7.61873802">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.29942048" y3="-3.90480628" z3="9.27534015">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="2.02888744" y3="-5.20549791" z3="8.29736403">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.35163735" y3="-1.66998245" z3="5.87462569">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.1379176" y3="-0.6291019" z3="7.61576408">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.30158276" y3="0.05443193" z3="7.8100805">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.15338855" y3="2.28317448" z3="6.454618">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-6.55923908" y3="2.55786252" z3="5.46307107">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-5.37874707" y3="3.01654725" z3="6.73001866">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-6.97961429" y3="2.35868698" z3="7.18850884">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-5.55691653" y3="0.87700064" z3="6.44064472">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.33318693" y3="0.14689175" z3="6.14562651">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-4.77573277" y3="0.81460676" z3="5.66750373">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-4.95384545" y3="0.43948154" z3="7.77447521">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.81540908" y3="-0.65342013" z3="7.76949756">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.66143744" y3="0.67017438" z3="8.60076866">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.62811264" y3="1.11993446" z3="8.11880977">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.24145385" y3="2.14556846" z3="7.55576053">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.27330271" y3="0.88482229" z3="9.15340977">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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