<?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="-0.99907631" y3="-1.63639159" z3="3.42043433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.66025011" y3="-1.38554746" z3="4.43958554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.14635167" y3="-2.08421014" z3="2.87582623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.7930136" y3="-2.3919492" z3="3.53705036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52522176" y3="-0.39877015" z3="2.69574484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.75636669" y3="-0.66527963" z3="1.64530542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7191934" y3="0.36119237" z3="2.64616766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.76974506" y3="0.23502927" z3="3.32817018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59854089" y3="-0.49416344" z3="3.30865194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07005297" y3="1.09641793" z3="2.70230491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59899037" y3="0.68976606" z3="4.7757725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.30993516" y3="1.50803601" z3="5.01766639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.59135023" y3="1.11653638" z3="4.94391348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89427139" y3="-0.38918951" z3="5.82351171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.70109646" y3="-1.05240523" z3="8.25890675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39240755" y3="-1.84707638" z3="7.92492032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.12785487" y3="-0.62307594" z3="9.19105336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34994428" y3="-1.69675601" z3="8.61604556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.50018518" y3="-2.45639317" z3="9.41274837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68484276" y3="-0.92346509" z3="9.04914725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.66337686" y3="-2.35353294" z3="7.41824614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37793992" y3="-1.56243576" z3="6.70142715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40235854" y3="-2.97490171" z3="6.88188138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5676412" y3="-3.19622557" z3="7.7599225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.94204807" y3="-3.67171206" z3="6.8337019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27212434" y3="-4.02573664" z3="8.43227041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.70598921" y3="-2.40761402" z3="8.40731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40717893" y3="-1.99557127" z3="9.38693999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59829098" y3="-3.03986323" z3="8.56784008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00392867" y3="-1.55585511" z3="7.76865459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46267264" y3="-1.44336344" z3="5.47635251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64873804" y3="-0.00943688" z3="7.17337368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93321108" y3="0.81132854" z3="7.32148355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23259128" y3="1.69705638" z3="8.61295851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.19799436" y3="1.04349306" z3="9.50519512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.24297867" y3="2.14381904" z3="8.55984216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.50970737" y3="2.51703283" z3="8.76707932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89028797" y3="0.91785121" z3="7.34335321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66681907" y3="0.14967668" z3="7.15975629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.90456385" y3="1.60760966" z3="6.48129369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50957845" y3="0.25348981" z3="7.38025134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36552595" y3="-0.34532853" z3="6.46288193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44413635" y3="-0.44823455" z3="8.23231996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.3906831" y3="1.2982484" z3="7.47844912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.39647767" y3="2.27799795" z3="6.71462155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9828383" y3="1.42035926" z3="8.51755507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9991,-1.6364,3.4204;-.6603,-1.3855,4.4396;-.1464,-2.0842,2.8758;-1.793,-2.3919,3.5371;-1.5252,-.3988,2.6957;-1.7564,-.6653,1.6453;-.7192,.3612,2.6462;-2.7697,.235,3.3282;-3.5985,-.4942,3.3087;-3.0701,1.0964,2.7023;-2.599,.6898,4.7758;-3.3099,1.508,5.0177;-1.5914,1.1165,4.9439;-2.8943,-.3892,5.8235;-2.7011,-1.0524,8.2589;-3.3924,-1.8471,7.9249;-3.1279,-.6231,9.1911;-1.3499,-1.6968,8.616;-1.5002,-2.4564,9.4127;-.6848,-.9235,9.0491;-.6634,-2.3535,7.4182;-.3779,-1.5624,6.7014;-1.4024,-2.9749,6.8819;.5676,-3.1962,7.7599;.942,-3.6717,6.8337;.2721,-4.0257,8.4323;1.706,-2.4076,8.4073;1.4072,-1.9956,9.3869;2.5983,-3.0399,8.5678;2.0039,-1.5559,7.7687;-3.4627,-1.4434,5.4764;-2.6487,-.0094,7.1734;-1.9332,.8113,7.3215;-7.2326,1.6971,8.613;-7.198,1.0435,9.5052;-8.243,2.1438,8.5598;-6.5097,2.517,8.7671;-6.8903,.9179,7.3434;-7.6668,.1497,7.1598;-6.9046,1.6076,6.4813;-5.5096,.2535,7.3803;-5.3655,-.3453,6.4629;-5.4441,-.4482,8.2323;-4.3907,1.2982,7.4784;-4.3965,2.278,6.7146;-3.9828,1.4204,8.5176;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724811405900</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">0.006756035430 0.000687100186 0.027865216934 0.008512470419</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">-0.010706408 0.000113322 0.000160633 0.000166395 0.000317520 0.000379909 0.000478642 0.001003446 0.001167491 0.001266640 0.001559026 0.002317892 0.002874510 0.003413193 0.004098235 0.004677235 0.005192614 0.005661247 0.006457653 0.007067403 0.007859369 0.011391322 0.012965235 0.014064682 0.016978860 0.017888527 0.020571795 0.022755378 0.024986466 0.031222042 0.032838359 0.032959109 0.033905564 0.035337730 0.037420303 0.042204318 0.044832332 0.045710225 0.046721179 0.049078929 0.050709739 0.050892974 0.052385307 0.052520074 0.053976722 0.054761323 0.056785766 0.057860778 0.059207929 0.068724622 0.070951303 0.071194783 0.072951179 0.073263379 0.075228716 0.077150624 0.078346485 0.081713692 0.083044260 0.088413230 0.090363628 0.096059987 0.098278361 0.101120137 0.106884817 0.108801353 0.111879228 0.113118436 0.115261727 0.128118842 0.130943090 0.136359256 0.137997971 0.139583597 0.145537816 0.150539139 0.159622543 0.169121621 0.171906808 0.174107524 0.177853881 0.184378829 0.193371026 0.202713095 0.211881135 0.213556751 0.216366625 0.237911725 0.250780046 0.257268994 0.300045320 0.310925805 0.351664271 0.375593544 0.408566720 0.451123314 0.494234596 0.509038130 0.567921647 0.602810048 0.627659436 0.636148636 0.666809734 0.736564543 0.742704368 0.751843951 0.756513968 0.769455566 0.777525504 0.778370468 0.785884992 0.786270512 0.788629147 0.798851154 0.805768319 0.814271956 0.817627904 0.839934253 0.842090755 0.849085642 0.857775275 0.864298276 0.892256655 0.892594590 0.896609828 0.905922873 0.910368492 0.915296734 0.920248930 0.966342653 1.352608732 1.444931439</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.00141056" y3="-1.63632847" z3="3.42523141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.66430693" y3="-1.38312175" z3="4.44438546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.14842503" y3="-2.0868911" z3="2.88315148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.7967518" y3="-2.39038034" z3="3.54234862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.5248215" y3="-0.3999628" z3="2.6964393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7543284" y3="-0.66891718" z3="1.64617989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71801311" y3="0.35919679" z3="2.64629553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.77017465" y3="0.23582932" z3="3.32514441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59814854" y3="-0.49438322" z3="3.30911408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07065399" y3="1.09408317" z3="2.69492818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60198278" y3="0.69613259" z3="4.77168081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.31370648" y3="1.51531644" z3="5.00435194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.59449806" y3="1.12352882" z3="4.93915996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89839249" y3="-0.38291965" z3="5.82249287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69049119" y3="-1.05423126" z3="8.25454209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.38581419" y3="-1.84486063" z3="7.91897257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.11832587" y3="-0.62170021" z3="9.18544035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34464637" y3="-1.7068347" z3="8.61850099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5027208" y3="-2.46683226" z3="9.41329739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67734585" y3="-0.93764847" z3="9.05572791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.65694962" y3="-2.36423905" z3="7.42192281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37399668" y3="-1.57300828" z3="6.70445367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.39495242" y3="-2.98789768" z3="6.88678226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57592814" y3="-3.20446786" z3="7.76287591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.95046311" y3="-3.6788857" z3="6.83611509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28344454" y3="-4.03491406" z3="8.43542711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.7131327" y3="-2.41289991" z3="8.40865787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.41447972" y3="-2.00171146" z3="9.38867742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60757994" y3="-3.04247606" z3="8.56786342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00743933" y3="-1.56022263" z3="7.76953824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48925796" y3="-1.42766184" z3="5.4744798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62335008" y3="-0.01839848" z3="7.16515723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91808298" y3="0.81038154" z3="7.31496014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24857706" y3="1.69472107" z3="8.61223212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.21010978" y3="1.04153311" z3="9.50449592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.26183395" y3="2.13464446" z3="8.5583109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.53179218" y3="2.51998701" z3="8.7675761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89932903" y3="0.91729985" z3="7.34321544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6664899" y3="0.13934143" z3="7.16257505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.92465822" y3="1.60472834" z3="6.47944517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51082287" y3="0.26850253" z3="7.38077899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35533755" y3="-0.32837608" z3="6.46354525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43769284" y3="-0.43307927" z3="8.23206479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40858734" y3="1.32611362" z3="7.48447566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.40839268" y3="2.3009907" z3="6.72259561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97126456" y3="1.43137584" z3="8.51228103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0014,-1.6363,3.4252;-.6643,-1.3831,4.4444;-.1484,-2.0869,2.8832;-1.7968,-2.3904,3.5423;-1.5248,-.4,2.6964;-1.7543,-.6689,1.6462;-.718,.3592,2.6463;-2.7702,.2358,3.3251;-3.5981,-.4944,3.3091;-3.0707,1.0941,2.6949;-2.602,.6961,4.7717;-3.3137,1.5153,5.0044;-1.5945,1.1235,4.9392;-2.8984,-.3829,5.8225;-2.6905,-1.0542,8.2545;-3.3858,-1.8449,7.919;-3.1183,-.6217,9.1854;-1.3446,-1.7068,8.6185;-1.5027,-2.4668,9.4133;-.6773,-.9376,9.0557;-.6569,-2.3642,7.4219;-.374,-1.573,6.7045;-1.395,-2.9879,6.8868;.5759,-3.2045,7.7629;.9505,-3.6789,6.8361;.2834,-4.0349,8.4354;1.7131,-2.4129,8.4087;1.4145,-2.0017,9.3887;2.6076,-3.0425,8.5679;2.0074,-1.5602,7.7695;-3.4893,-1.4277,5.4745;-2.6234,-.0184,7.1652;-1.9181,.8104,7.315;-7.2486,1.6947,8.6122;-7.2101,1.0415,9.5045;-8.2618,2.1346,8.5583;-6.5318,2.52,8.7676;-6.8993,.9173,7.3432;-7.6665,.1393,7.1626;-6.9247,1.6047,6.4794;-5.5108,.2685,7.3808;-5.3553,-.3284,6.4635;-5.4377,-.4331,8.2321;-4.4086,1.3261,7.4845;-4.4084,2.301,6.7226;-3.9713,1.4314,8.5123;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724488085103</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">0.004047874626 0.000490831366 0.026911576211 0.008512628806</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">-0.008244489 0.000100638 0.000158437 0.000163534 0.000314360 0.000375012 0.000479554 0.000977254 0.001080922 0.001243647 0.001527706 0.002249010 0.002840154 0.003361884 0.004100048 0.004680807 0.005081182 0.005657033 0.006441804 0.007069230 0.007594009 0.011331316 0.012925771 0.014065385 0.016828985 0.017878624 0.020512147 0.022755497 0.024994361 0.031213533 0.032837022 0.032959095 0.033890400 0.035318702 0.037419006 0.042187846 0.044829907 0.045709471 0.046721074 0.049064166 0.050709323 0.050890837 0.052385162 0.052520661 0.053972665 0.054758402 0.056785291 0.057856789 0.059203862 0.068711058 0.070950777 0.071194621 0.072946471 0.073263484 0.075229824 0.077146200 0.078326797 0.081713659 0.083044015 0.088391828 0.090363587 0.096059710 0.098278044 0.101117955 0.106885606 0.108802467 0.111879532 0.113118408 0.115262021 0.128118689 0.130947910 0.136360016 0.137998356 0.139583908 0.145538044 0.150538897 0.159624256 0.169121597 0.171907278 0.174107729 0.177857481 0.184381802 0.193371018 0.202713369 0.211881436 0.213556444 0.216378815 0.237927374 0.250790919 0.257286684 0.300045234 0.310926482 0.351665153 0.375593325 0.408566770 0.451123217 0.494234284 0.509040080 0.567925747 0.602815999 0.627694500 0.636148638 0.666829540 0.736647032 0.742705197 0.751843924 0.756513928 0.769455588 0.777525582 0.778370441 0.785886407 0.786279481 0.788629373 0.798851131 0.805768405 0.814272465 0.817630341 0.839935680 0.842090805 0.849085633 0.857775277 0.864299548 0.892256838 0.892594730 0.896610651 0.905923048 0.910368540 0.915297275 0.920248788 0.966377090 1.353318054 1.444949133</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.00512338" y3="-1.63592099" z3="3.43251061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.67033993" y3="-1.37976849" z3="4.45166998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.15140007" y3="-2.08958828" z3="2.89408455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80174167" y3="-2.38863019" z3="3.54969233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52485231" y3="-0.40119959" z3="2.69827975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.75166487" y3="-0.67332808" z3="1.64818696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71687035" y3="0.35672652" z3="2.6479037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.77142352" y3="0.23801721" z3="3.32118903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.59995041" y3="-0.49150964" z3="3.30573909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06947679" y3="1.09387496" z3="2.68643215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60768181" y3="0.70344812" z3="4.76688464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32267284" y3="1.52140524" z3="4.99254377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.60179359" y3="1.1345752" z3="4.93438266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9025448" y3="-0.37551529" z3="5.82043249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68044925" y3="-1.05497071" z3="8.24845061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.38021705" y3="-1.84099921" z3="7.91113756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.10854875" y3="-0.61974472" z3="9.17847669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33993144" y3="-1.71573159" z3="8.61810417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.50600787" y3="-2.47517231" z3="9.41168334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67032504" y3="-0.95032335" z3="9.05849858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.65076142" y3="-2.37574156" z3="7.42398374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36958722" y3="-1.58600251" z3="6.7042951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38771975" y3="-3.00240535" z3="6.89070452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58366727" y3="-3.21316316" z3="7.76674566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.95868246" y3="-3.68852277" z3="6.84064982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2933042" y3="-4.04305064" z3="8.44090612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72038199" y3="-2.41887229" z3="8.41028481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.42312856" y3="-2.00838958" z3="9.39102575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61658481" y3="-3.04651497" z3="8.56749611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01154529" y3="-1.56555174" z3="7.77059457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51307326" y3="-1.41168236" z3="5.47435139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60100939" y3="-0.02404067" z3="7.15674817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90147218" y3="0.80901991" z3="7.30742531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.26566495" y3="1.6914601" z3="8.61081155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.22325319" y3="1.0392241" z3="9.50353553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28346118" y3="2.12037041" z3="8.55322709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.55870376" y3="2.52492933" z3="8.76891512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90444239" y3="0.91662971" z3="7.34333809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66161664" y3="0.12931686" z3="7.16267714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93710972" y3="1.60196811" z3="6.47827665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5093361" y3="0.28249767" z3="7.38462605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34405482" y3="-0.31474975" z3="6.46894685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43011076" y3="-0.417141" z3="8.2367078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42025008" y3="1.35024954" z3="7.49012237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.41727873" y3="2.32127779" z3="6.72826116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95934212" y3="1.44369622" z3="8.50694911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0051,-1.6359,3.4325;-.6703,-1.3798,4.4517;-.1514,-2.0896,2.8941;-1.8017,-2.3886,3.5497;-1.5249,-.4012,2.6983;-1.7517,-.6733,1.6482;-.7169,.3567,2.6479;-2.7714,.238,3.3212;-3.6,-.4915,3.3057;-3.0695,1.0939,2.6864;-2.6077,.7034,4.7669;-3.3227,1.5214,4.9925;-1.6018,1.1346,4.9344;-2.9025,-.3755,5.8204;-2.6804,-1.055,8.2485;-3.3802,-1.841,7.9111;-3.1085,-.6197,9.1785;-1.3399,-1.7157,8.6181;-1.506,-2.4752,9.4117;-.6703,-.9503,9.0585;-.6508,-2.3757,7.424;-.3696,-1.586,6.7043;-1.3877,-3.0024,6.8907;.5837,-3.2132,7.7667;.9587,-3.6885,6.8406;.2933,-4.0431,8.4409;1.7204,-2.4189,8.4103;1.4231,-2.0084,9.391;2.6166,-3.0465,8.5675;2.0115,-1.5656,7.7706;-3.5131,-1.4117,5.4744;-2.601,-.024,7.1567;-1.9015,.809,7.3074;-7.2657,1.6915,8.6108;-7.2233,1.0392,9.5035;-8.2835,2.1204,8.5532;-6.5587,2.5249,8.7689;-6.9044,.9166,7.3433;-7.6616,.1293,7.1627;-6.9371,1.602,6.4783;-5.5093,.2825,7.3846;-5.3441,-.3147,6.4689;-5.4301,-.4171,8.2367;-4.4203,1.3502,7.4901;-4.4173,2.3213,6.7283;-3.9593,1.4437,8.5069;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724369419786</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">0.002170073847 0.000276646606 0.028454543108 0.008512970796</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">-0.007109595 0.000093656 0.000154801 0.000162699 0.000318891 0.000379991 0.000481240 0.000908724 0.001052868 0.001247051 0.001530244 0.002227953 0.002820739 0.003336403 0.004101062 0.004680857 0.004995183 0.005651317 0.006427632 0.007068434 0.007559581 0.011363123 0.012918310 0.014065384 0.016869236 0.017873034 0.020503443 0.022757728 0.024992853 0.031207776 0.032836903 0.032959115 0.033887509 0.035313904 0.037418731 0.042183266 0.044829463 0.045709809 0.046722068 0.049062713 0.050709459 0.050890462 0.052386288 0.052521444 0.053970825 0.054760835 0.056785253 0.057856689 0.059214622 0.068709121 0.070950658 0.071194595 0.072946386 0.073263523 0.075229674 0.077144553 0.078323621 0.081714129 0.083043726 0.088386922 0.090364372 0.096060130 0.098278362 0.101116956 0.106885346 0.108802260 0.111879370 0.113118473 0.115261946 0.128118679 0.130949957 0.136360491 0.137998352 0.139585982 0.145537229 0.150538977 0.159624245 0.169121641 0.171907229 0.174107709 0.177860959 0.184382480 0.193370911 0.202713945 0.211881297 0.213556377 0.216382132 0.237941690 0.250798853 0.257301276 0.300045226 0.310929741 0.351668161 0.375596115 0.408568311 0.451125168 0.494234005 0.509040806 0.567932123 0.602822552 0.627698945 0.636148803 0.666840113 0.736672482 0.742706255 0.751843889 0.756513950 0.769455746 0.777526927 0.778370634 0.785886618 0.786285322 0.788629344 0.798855371 0.805768421 0.814272766 0.817632150 0.839935690 0.842090792 0.849085808 0.857775262 0.864302174 0.892256798 0.892597763 0.896610252 0.905926439 0.910373044 0.915300257 0.920252094 0.966484572 1.353618720 1.445007297</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.00974917" y3="-1.63416335" z3="3.44273151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.67756796" y3="-1.3737588" z3="4.46161249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.15511315" y3="-2.09162678" z3="2.90890912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80779627" y3="-2.38516719" z3="3.56104672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52531827" y3="-0.40190476" z3="2.70134377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74849136" y3="-0.67827958" z3="1.65153004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71613029" y3="0.35474119" z3="2.65078737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.77354695" y3="0.24165447" z3="3.31659225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.60287507" y3="-0.48710688" z3="3.30207344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06810304" y3="1.09507304" z3="2.67673704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61536912" y3="0.71259049" z3="4.7612081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33738246" y3="1.52559097" z3="4.98172996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.61307512" y3="1.15201286" z3="4.92883582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90414971" y3="-0.36775589" z3="5.81616498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6709773" y3="-1.05455344" z3="8.24033362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3746561" y3="-1.83640457" z3="7.90135551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.09917601" y3="-0.6169076" z3="9.16954735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33521565" y3="-1.72192107" z3="8.61477603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5077073" y3="-2.4790664" z3="9.40900847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66330564" y3="-0.9588501" z3="9.05563795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.64545143" y3="-2.38704706" z3="7.42401901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36469843" y3="-1.60042531" z3="6.70081366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38191252" y3="-3.01661912" z3="6.89326817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58908296" y3="-3.22261117" z3="7.77120725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.9646002" y3="-3.70191045" z3="6.84734754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29872792" y3="-4.04963755" z3="8.44888479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72600666" y3="-2.42598756" z3="8.41175738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43052127" y3="-2.01463464" z3="9.39267604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.62309762" y3="-3.05264628" z3="8.56793921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01526914" y3="-1.57317413" z3="7.77054948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52753038" y3="-1.39804762" z3="5.47159898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58148449" y3="-0.02728604" z3="7.14716856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88605333" y3="0.80881868" z3="7.29869348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28276902" y3="1.68737797" z3="8.60823966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.2381446" y3="1.03643407" z3="9.50174144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.30539901" y3="2.1037284" z3="8.54389807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.5871583" y3="2.52977038" z3="8.77063734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.9054725" y3="0.91539486" z3="7.34362651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65354689" y3="0.1208483" z3="7.15862037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.9388105" y3="1.59925782" z3="6.47762696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50567593" y3="0.29314707" z3="7.39368883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3332395" y3="-0.30873077" z3="6.48217943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42255776" y3="-0.40078255" z3="8.24991497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42649693" y3="1.36922266" z3="7.49544142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.42473086" y3="2.33622232" z3="6.73210056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94443627" y3="1.45557731" z3="8.5022876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0097,-1.6342,3.4427;-.6776,-1.3738,4.4616;-.1551,-2.0916,2.9089;-1.8078,-2.3852,3.561;-1.5253,-.4019,2.7013;-1.7485,-.6783,1.6515;-.7161,.3547,2.6508;-2.7735,.2417,3.3166;-3.6029,-.4871,3.3021;-3.0681,1.0951,2.6767;-2.6154,.7126,4.7612;-3.3374,1.5256,4.9817;-1.6131,1.152,4.9288;-2.9041,-.3678,5.8162;-2.671,-1.0546,8.2403;-3.3747,-1.8364,7.9014;-3.0992,-.6169,9.1695;-1.3352,-1.7219,8.6148;-1.5077,-2.4791,9.409;-.6633,-.9589,9.0556;-.6455,-2.387,7.424;-.3647,-1.6004,6.7008;-1.3819,-3.0166,6.8933;.5891,-3.2226,7.7712;.9646,-3.7019,6.8473;.2987,-4.0496,8.4489;1.726,-2.426,8.4118;1.4305,-2.0146,9.3927;2.6231,-3.0526,8.5679;2.0153,-1.5732,7.7705;-3.5275,-1.398,5.4716;-2.5815,-.0273,7.1472;-1.8861,.8088,7.2987;-7.2828,1.6874,8.6082;-7.2381,1.0364,9.5017;-8.3054,2.1037,8.5439;-6.5872,2.5298,8.7706;-6.9055,.9154,7.3436;-7.6535,.1208,7.1586;-6.9388,1.5993,6.4776;-5.5057,.2931,7.3937;-5.3332,-.3087,6.4822;-5.4226,-.4008,8.2499;-4.4265,1.3692,7.4954;-4.4247,2.3362,6.7321;-3.9444,1.4556,8.5023;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724374080420</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">0.000722628453 0.000140029615 0.022172107828 0.008512776906</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">-0.006972989 0.000096495 0.000155789 0.000174454 0.000317589 0.000376136 0.000481935 0.000824832 0.001050038 0.001234436 0.001505044 0.002233644 0.002836714 0.003346452 0.004102438 0.004681032 0.005053268 0.005655437 0.006439121 0.007064839 0.007555845 0.011362474 0.012920873 0.014065857 0.016869077 0.017877928 0.020504000 0.022757279 0.024992361 0.031207161 0.032836573 0.032959125 0.033888019 0.035312941 0.037418588 0.042186927 0.044830049 0.045709837 0.046725157 0.049062471 0.050709437 0.050890889 0.052385882 0.052521369 0.053973298 0.054760670 0.056785433 0.057855886 0.059212961 0.068709007 0.070950584 0.071194603 0.072946419 0.073262699 0.075230230 0.077144262 0.078323475 0.081714610 0.083043689 0.088386158 0.090364890 0.096060165 0.098278158 0.101116782 0.106885301 0.108801894 0.111879285 0.113118593 0.115262207 0.128118578 0.130949566 0.136360722 0.137998366 0.139586189 0.145537069 0.150539049 0.159624200 0.169122087 0.171907189 0.174107821 0.177863511 0.184381988 0.193370730 0.202713612 0.211882291 0.213556451 0.216381821 0.237941490 0.250801658 0.257299386 0.300045083 0.310929820 0.351668161 0.375598205 0.408568486 0.451125488 0.494240381 0.509042600 0.567931800 0.602822470 0.627700101 0.636149339 0.666839532 0.736689887 0.742706440 0.751844117 0.756514016 0.769455794 0.777527024 0.778371515 0.785886630 0.786285150 0.788630323 0.798857084 0.805768399 0.814275567 0.817632484 0.839936798 0.842090822 0.849085823 0.857775983 0.864301804 0.892256801 0.892598085 0.896610806 0.905926514 0.910381111 0.915300208 0.920252347 0.966484262 1.353632537 1.445018839</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.01665592" y3="-1.63104993" z3="3.45565513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.68627885" y3="-1.36492259" z3="4.47359336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.16211769" y3="-2.09478321" z3="2.927047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.81763236" y3="-2.37842938" z3="3.5773615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52626699" y3="-0.40162969" z3="2.70532926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74532527" y3="-0.68293962" z3="1.65594451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71519847" y3="0.35298335" z3="2.65455761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.77595651" y3="0.24792166" z3="3.31152521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.60799357" y3="-0.47756935" z3="3.29374863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06380229" y3="1.10074475" z3="2.66773645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62455554" y3="0.72209342" z3="4.75575265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.35445177" y3="1.52897302" z3="4.97346465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6266452" y3="1.17090842" z3="4.92457721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90742182" y3="-0.35880552" z3="5.81147015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66372641" y3="-1.0504261" z3="8.23299593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36970257" y3="-1.82999856" z3="7.89373106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.09078431" y3="-0.61192448" z3="9.16235686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33045672" y3="-1.72128713" z3="8.60896737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.50609012" y3="-2.47396967" z3="9.40663322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65555775" y3="-0.95883321" z3="9.04623588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.64256861" y3="-2.39530023" z3="7.42219792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36028462" y3="-1.61414458" z3="6.69366251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38008665" y3="-3.0275171" z3="6.89591006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59013373" y3="-3.23143823" z3="7.77519313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.96499488" y3="-3.71758769" z3="6.85461533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29745802" y3="-4.05347304" z3="8.45799788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72902126" y3="-2.43405467" z3="8.41144563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43560748" y3="-2.01855273" z3="9.39124541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.62515563" y3="-3.06174985" z3="8.56890376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01914827" y3="-1.58419747" z3="7.76673966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53938688" y3="-1.38548577" z3="5.47010991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57227506" y3="-0.02340677" z3="7.14004338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87526125" y3="0.81144436" z3="7.29001987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29551997" y3="1.68174242" z3="8.60135278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.25411799" y3="1.03295626" z3="9.49655673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.32129422" y3="2.08846259" z3="8.52611804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.60933041" y3="2.53074198" z3="8.76921355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89965084" y3="0.91048942" z3="7.34189541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.64101028" y3="0.11140492" z3="7.15008218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.92731772" y3="1.59273294" z3="6.47444487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4976272" y3="0.29545943" z3="7.40683522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31812939" y3="-0.31581764" z3="6.50245968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41611989" y3="-0.38908695" z3="8.27082101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42180138" y3="1.37565082" z3="7.50153774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.42698099" y3="2.34181834" z3="6.73714831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93010455" y3="1.46230927" z3="8.50265463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0167,-1.631,3.4557;-.6863,-1.3649,4.4736;-.1621,-2.0948,2.927;-1.8176,-2.3784,3.5774;-1.5263,-.4016,2.7053;-1.7453,-.6829,1.6559;-.7152,.353,2.6546;-2.776,.2479,3.3115;-3.608,-.4776,3.2937;-3.0638,1.1007,2.6677;-2.6246,.7221,4.7558;-3.3545,1.529,4.9735;-1.6266,1.1709,4.9246;-2.9074,-.3588,5.8115;-2.6637,-1.0504,8.233;-3.3697,-1.83,7.8937;-3.0908,-.6119,9.1624;-1.3305,-1.7213,8.609;-1.5061,-2.474,9.4066;-.6556,-.9588,9.0462;-.6426,-2.3953,7.4222;-.3603,-1.6141,6.6937;-1.3801,-3.0275,6.8959;.5901,-3.2314,7.7752;.965,-3.7176,6.8546;.2975,-4.0535,8.458;1.729,-2.4341,8.4114;1.4356,-2.0186,9.3912;2.6252,-3.0617,8.5689;2.0191,-1.5842,7.7667;-3.5394,-1.3855,5.4701;-2.5723,-.0234,7.14;-1.8753,.8114,7.29;-7.2955,1.6817,8.6014;-7.2541,1.033,9.4966;-8.3213,2.0885,8.5261;-6.6093,2.5307,8.7692;-6.8997,.9105,7.3419;-7.641,.1114,7.1501;-6.9273,1.5927,6.4744;-5.4976,.2955,7.4068;-5.3181,-.3158,6.5025;-5.4161,-.3891,8.2708;-4.4218,1.3757,7.5015;-4.427,2.3418,6.7371;-3.9301,1.4623,8.5027;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724431915045</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">0.001265653063 0.000190898070 0.028815994690 0.008514316491</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">-0.007626810 0.000122293 0.000159314 0.000169742 0.000320605 0.000404703 0.000480079 0.000996753 0.001190110 0.001243139 0.001546400 0.002284406 0.002857111 0.003400492 0.004106388 0.004693974 0.005173496 0.005654910 0.006448966 0.007062794 0.007636036 0.011369703 0.012921823 0.014065868 0.016897016 0.017878393 0.020511448 0.022756215 0.025001540 0.031218651 0.032837058 0.032959105 0.033890424 0.035313841 0.037419445 0.042187509 0.044829992 0.045709818 0.046724942 0.049064161 0.050709442 0.050890936 0.052385810 0.052521312 0.053975124 0.054760708 0.056786245 0.057855815 0.059213910 0.068713057 0.070950697 0.071194760 0.072946840 0.073261755 0.075229827 0.077146318 0.078331274 0.081714472 0.083043196 0.088399246 0.090364839 0.096061582 0.098278670 0.101118258 0.106885239 0.108802619 0.111879596 0.113118560 0.115262271 0.128118503 0.130949442 0.136361070 0.137998325 0.139585105 0.145543900 0.150540239 0.159626491 0.169122879 0.171907155 0.174110956 0.177863408 0.184382339 0.193371711 0.202712963 0.211885068 0.213558651 0.216398533 0.237940995 0.250806546 0.257298219 0.300044900 0.310929659 0.351668514 0.375599548 0.408568915 0.451128736 0.494240320 0.509042535 0.567931661 0.602822668 0.627708605 0.636149582 0.666841512 0.736716617 0.742706463 0.751844461 0.756514025 0.769455776 0.777527254 0.778372634 0.785887121 0.786287030 0.788632092 0.798862149 0.805768839 0.814275705 0.817632479 0.839937143 0.842090811 0.849085926 0.857776138 0.864301985 0.892258142 0.892598575 0.896611791 0.905928119 0.910390091 0.915300386 0.920254860 0.966508292 1.353728871 1.445029460</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.01987813" y3="-1.62427743" z3="3.46447757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.68739588" y3="-1.35268553" z3="4.48022476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.16665016" y3="-2.09161093" z3="2.9372115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82135039" y3="-2.37009093" z3="3.59198249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52975786" y3="-0.39849858" z3="2.70859633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.74806872" y3="-0.68438238" z3="1.660349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.71917108" y3="0.35642342" z3="2.65525785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.78014742" y3="0.25251639" z3="3.31150502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61173994" y3="-0.47372771" z3="3.29561374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06766002" y3="1.10369814" z3="2.66544614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6301075" y3="0.72966423" z3="4.7547497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3642135" y3="1.53251284" z3="4.97292939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.63466621" y3="1.18389476" z3="4.92287688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9077832" y3="-0.35141033" z3="5.81077322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6601035" y3="-1.04240645" z3="8.23230655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36667542" y3="-1.82259886" z3="7.89586121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.08431012" y3="-0.6037864" z3="9.16281328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32563095" y3="-1.71184603" z3="8.60448288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.49804071" y3="-2.45867025" z3="9.40824307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64761517" y3="-0.94711448" z3="9.0328537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.64443767" y3="-2.39586892" z3="7.41950892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.35825003" y3="-1.62086629" z3="6.68589534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38659396" y3="-3.02676722" z3="6.8982275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58331337" y3="-3.23789309" z3="7.77588389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.95414281" y3="-3.73235629" z3="6.85807008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28542055" y3="-4.05364062" z3="8.46403172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72800844" y3="-2.44448403" z3="8.40663048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.43778579" y3="-2.02061625" z3="9.38386636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61961004" y3="-3.07763183" z3="8.56792208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02414072" y3="-1.6008832" z3="7.75640468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53778964" y3="-1.37911014" z3="5.47118078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57398756" y3="-0.01444376" z3="7.13961383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87501043" y3="0.81933396" z3="7.28749242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30055" y3="1.67837539" z3="8.58724716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.26966363" y3="1.03435483" z3="9.48645451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.32565033" y3="2.08378305" z3="8.49730205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.61704132" y3="2.52853414" z3="8.75863909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8893748" y3="0.90087931" z3="7.33666443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62847215" y3="0.10100981" z3="7.13966809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.90561121" y3="1.57885925" z3="6.46551897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48841328" y3="0.28630722" z3="7.4208369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30381851" y3="-0.33774883" z3="6.52590986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.413605" y3="-0.38644023" z3="8.2950482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41164777" y3="1.36774636" z3="7.50801653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.42504251" y3="2.33476332" z3="6.74363955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92046481" y3="1.45965682" z3="8.50966055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0199,-1.6243,3.4645;-.6874,-1.3527,4.4802;-.1667,-2.0916,2.9372;-1.8214,-2.3701,3.592;-1.5298,-.3985,2.7086;-1.7481,-.6844,1.6603;-.7192,.3564,2.6553;-2.7801,.2525,3.3115;-3.6117,-.4737,3.2956;-3.0677,1.1037,2.6654;-2.6301,.7297,4.7547;-3.3642,1.5325,4.9729;-1.6347,1.1839,4.9229;-2.9078,-.3514,5.8108;-2.6601,-1.0424,8.2323;-3.3667,-1.8226,7.8959;-3.0843,-.6038,9.1628;-1.3256,-1.7118,8.6045;-1.498,-2.4587,9.4082;-.6476,-.9471,9.0329;-.6444,-2.3959,7.4195;-.3583,-1.6209,6.6859;-1.3866,-3.0268,6.8982;.5833,-3.2379,7.7759;.9541,-3.7324,6.8581;.2854,-4.0536,8.464;1.728,-2.4445,8.4066;1.4378,-2.0206,9.3839;2.6196,-3.0776,8.5679;2.0241,-1.6009,7.7564;-3.5378,-1.3791,5.4712;-2.574,-.0144,7.1396;-1.875,.8193,7.2875;-7.3006,1.6784,8.5872;-7.2697,1.0344,9.4865;-8.3257,2.0838,8.4973;-6.617,2.5285,8.7586;-6.8894,.9009,7.3367;-7.6285,.101,7.1397;-6.9056,1.5789,6.4655;-5.4884,.2863,7.4208;-5.3038,-.3377,6.5259;-5.4136,-.3864,8.295;-4.4116,1.3677,7.508;-4.425,2.3348,6.7436;-3.9205,1.4597,8.5097;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724467894925</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">0.000729641786 0.000133016971 0.031605645872 0.008510000404</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">-0.007566508 0.000118022 0.000157976 0.000210506 0.000314381 0.000387141 0.000479962 0.000988915 0.001201103 0.001233837 0.001526738 0.002296012 0.002865761 0.003401130 0.004109857 0.004706346 0.005167385 0.005669201 0.006448326 0.007066194 0.007637376 0.011368102 0.012923451 0.014065854 0.016898422 0.017885878 0.020511689 0.022756195 0.025002966 0.031213953 0.032837717 0.032959080 0.033888944 0.035314155 0.037420296 0.042185991 0.044830941 0.045709945 0.046723817 0.049063750 0.050709407 0.050890953 0.052385654 0.052521183 0.053974750 0.054760733 0.056786429 0.057855767 0.059212138 0.068711032 0.070950852 0.071194727 0.072946726 0.073260908 0.075230582 0.077145759 0.078328031 0.081715074 0.083043117 0.088394784 0.090365465 0.096061705 0.098278528 0.101117852 0.106885245 0.108802642 0.111879400 0.113118547 0.115262515 0.128118473 0.130949734 0.136360934 0.137998379 0.139584704 0.145542346 0.150540186 0.159625815 0.169124024 0.171907038 0.174111521 0.177863313 0.184382430 0.193371763 0.202713216 0.211887579 0.213558285 0.216397046 0.237939917 0.250809081 0.257302321 0.300045561 0.310930094 0.351668458 0.375601939 0.408569300 0.451128384 0.494240197 0.509042620 0.567931987 0.602823440 0.627709252 0.636149795 0.666842173 0.736716184 0.742706507 0.751844459 0.756514054 0.769455787 0.777531205 0.778374323 0.785887186 0.786287475 0.788632104 0.798862959 0.805768885 0.814276297 0.817632673 0.839937258 0.842090778 0.849086037 0.857776241 0.864302187 0.892259074 0.892606268 0.896612013 0.905928605 0.910390067 0.915301033 0.920254874 0.966524108 1.353739600 1.445036998</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.02252747" y3="-1.61812193" z3="3.46986435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.68645664" y3="-1.34319786" z3="4.48348719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.17144143" y3="-2.08820377" z3="2.94164815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82464234" y3="-2.36226303" z3="3.60294575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53341465" y3="-0.39433579" z3="2.71159629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7529301" y3="-0.68248394" z3="1.66430672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7229963" y3="0.36059076" z3="2.65566082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.78321096" y3="0.25787207" z3="3.3145087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61671314" y3="-0.46580695" z3="3.29487119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06823261" y3="1.11078237" z3="2.66973066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63302118" y3="0.7331541" z3="4.75820245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36893954" y3="1.5338005" z3="4.97849557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.63871165" y3="1.19015883" z3="4.92500726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90624375" y3="-0.34786416" z3="5.81501556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65452129" y3="-1.03297053" z3="8.23852588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36314129" y3="-1.81376442" z3="7.90770691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.07369937" y3="-0.59203348" z3="9.17015691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31859603" y3="-1.70245448" z3="8.60500235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.48683504" y3="-2.44422647" z3="9.4144136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.635982" y3="-0.93648339" z3="9.02406093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.64725623" y3="-2.39521817" z3="7.4194415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.35901495" y3="-1.62526831" z3="6.6813465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.3958707" y3="-3.02327059" z3="6.90398476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57609651" y3="-3.2442051" z3="7.77431865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.93955928" y3="-3.74575726" z3="6.8574144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2749111" y3="-4.05444589" z3="8.46752471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72901743" y3="-2.45614318" z3="8.39683509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.44466381" y3="-2.02349819" z3="9.37201253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61580621" y3="-3.09564721" z3="8.56005012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03051372" y3="-1.61924929" z3="7.74029729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53341527" y3="-1.37822344" z3="5.47843268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57384661" y3="-0.00643825" z3="7.14386318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87602511" y3="0.82877046" z3="7.28911175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30615785" y3="1.67737231" z3="8.5691652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28415685" y3="1.0407818" z3="9.47411556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.33032567" y3="2.08213803" z3="8.4656964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62420492" y3="2.5290094" z3="8.73947864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88302067" y3="0.88941647" z3="7.32945387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61963248" y3="0.08708458" z3="7.13270878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89164828" y3="1.56021518" z3="6.45245536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48235671" y3="0.27705022" z3="7.43075918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29194129" y3="-0.35629208" z3="6.543805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41344111" y3="-0.38609766" z3="8.31281488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40651577" y3="1.36064473" z3="7.51362916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.42499791" y3="2.32708071" z3="6.7478123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91845172" y3="1.45849852" z3="8.51615354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0225,-1.6181,3.4699;-.6865,-1.3432,4.4835;-.1714,-2.0882,2.9416;-1.8246,-2.3623,3.6029;-1.5334,-.3943,2.7116;-1.7529,-.6825,1.6643;-.723,.3606,2.6557;-2.7832,.2579,3.3145;-3.6167,-.4658,3.2949;-3.0682,1.1108,2.6697;-2.633,.7332,4.7582;-3.3689,1.5338,4.9785;-1.6387,1.1902,4.925;-2.9062,-.3479,5.815;-2.6545,-1.033,8.2385;-3.3631,-1.8138,7.9077;-3.0737,-.592,9.1702;-1.3186,-1.7025,8.605;-1.4868,-2.4442,9.4144;-.636,-.9365,9.0241;-.6473,-2.3952,7.4194;-.359,-1.6253,6.6813;-1.3959,-3.0233,6.904;.5761,-3.2442,7.7743;.9396,-3.7458,6.8574;.2749,-4.0544,8.4675;1.729,-2.4561,8.3968;1.4447,-2.0235,9.372;2.6158,-3.0956,8.5601;2.0305,-1.6192,7.7403;-3.5334,-1.3782,5.4784;-2.5738,-.0064,7.1439;-1.876,.8288,7.2891;-7.3062,1.6774,8.5692;-7.2842,1.0408,9.4741;-8.3303,2.0821,8.4657;-6.6242,2.529,8.7395;-6.883,.8894,7.3295;-7.6196,.0871,7.1327;-6.8916,1.5602,6.4525;-5.4824,.2771,7.4308;-5.2919,-.3563,6.5438;-5.4134,-.3861,8.3128;-4.4065,1.3606,7.5136;-4.425,2.3271,6.7478;-3.9185,1.4585,8.5162;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724487567194</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">0.000382209609 0.000095548645 0.027817341156 0.008508879854</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">-0.007595697 0.000009219 0.000153913 0.000186868 0.000313334 0.000398195 0.000483915 0.001013443 0.001207201 0.001270302 0.001558349 0.002295982 0.002870050 0.003401969 0.004115498 0.004728070 0.005187838 0.005694649 0.006459419 0.007069856 0.007637519 0.011367982 0.012930985 0.014065837 0.016899230 0.017904024 0.020511633 0.022756100 0.025005780 0.031219010 0.032841654 0.032959104 0.033888831 0.035314199 0.037420378 0.042187351 0.044834100 0.045710887 0.046723735 0.049064371 0.050709427 0.050892404 0.052385393 0.052521057 0.053976063 0.054760643 0.056786446 0.057856295 0.059209145 0.068714404 0.070951843 0.071194913 0.072946921 0.073261552 0.075228987 0.077145439 0.078335440 0.081716865 0.083044744 0.088395682 0.090367325 0.096062176 0.098278755 0.101118310 0.106885649 0.108802567 0.111879146 0.113118783 0.115262799 0.128119665 0.130949287 0.136366271 0.137998475 0.139584598 0.145543073 0.150540409 0.159626834 0.169124003 0.171907228 0.174111617 0.177864298 0.184383392 0.193372233 0.202717053 0.211886362 0.213558954 0.216397067 0.237949752 0.250806968 0.257303687 0.300045415 0.310932115 0.351669825 0.375608798 0.408570784 0.451128616 0.494254416 0.509043281 0.567932526 0.602823468 0.627716461 0.636149983 0.666842024 0.736720600 0.742706465 0.751844607 0.756514890 0.769455813 0.777531253 0.778374254 0.785889081 0.786287958 0.788632114 0.798863060 0.805769122 0.814276866 0.817634120 0.839939833 0.842091258 0.849086033 0.857777023 0.864303251 0.892260255 0.892607579 0.896612049 0.905928737 0.910392680 0.915301056 0.920254672 0.966527972 1.353740254 1.445038037</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.01643513" y3="-1.60881769" z3="3.47154176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.67912066" y3="-1.33023365" z3="4.48382007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.16391029" y3="-2.07393109" z3="2.94157643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.81290688" y3="-2.35821587" z3="3.6076822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53810251" y3="-0.38972706" z3="2.71310099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.76091922" y3="-0.68160263" z3="1.66747827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.73249312" y3="0.36993161" z3="2.6517776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.78878688" y3="0.25586685" z3="3.32085224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61592855" y3="-0.47574794" z3="3.31202745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.08494553" y3="1.10369014" z3="2.67428076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63338062" y3="0.73713832" z3="4.76214774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37017251" y3="1.53676574" z3="4.98333286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.63929315" y3="1.19624071" z3="4.92471038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90103713" y3="-0.34296115" z3="5.82118776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64815665" y3="-1.02350754" z3="8.24583781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36033813" y3="-1.80324678" z3="7.92016118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.06148163" y3="-0.57982128" z3="9.1786688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31237937" y3="-1.69646345" z3="8.60666505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4787203" y3="-2.4345784" z3="9.41983024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62432165" y3="-0.93162988" z3="9.01881863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.65081999" y3="-2.39660629" z3="7.4198649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36137919" y3="-1.63070332" z3="6.67808023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40564373" y3="-3.02142812" z3="6.90968039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56882924" y3="-3.25223218" z3="7.77162466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.92473989" y3="-3.7590233" z3="6.85465232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2656417" y3="-4.05831164" z3="8.46874063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72971199" y3="-2.46984861" z3="8.38639416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.45231769" y3="-2.0315271" z3="9.36098956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61270383" y3="-3.11484659" z3="8.54851387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03433942" y3="-1.63767427" z3="7.72545461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52285316" y3="-1.37672173" z3="5.4859912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57104238" y3="0.0018179" z3="7.14962803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8757413" y3="0.83928532" z3="7.29361299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31429731" y3="1.6781369" z3="8.55252001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.29841867" y3="1.04914752" z3="9.46285593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.33821667" y3="2.08050626" z3="8.43787906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63473207" y3="2.53220277" z3="8.72061278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88047036" y3="0.88058186" z3="7.32267859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61365031" y3="0.07472392" z3="7.12754795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88436195" y3="1.54388203" z3="6.44013162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47909717" y3="0.27288783" z3="7.43870019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28206174" y3="-0.36815547" z3="6.55870671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41376661" y3="-0.38189294" z3="8.32732581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40589524" y3="1.35991215" z3="7.51830492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.42855271" y3="2.32528387" z3="6.75082202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.91842211" y3="1.4619105" z3="8.52107687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0164,-1.6088,3.4715;-.6791,-1.3302,4.4838;-.1639,-2.0739,2.9416;-1.8129,-2.3582,3.6077;-1.5381,-.3897,2.7131;-1.7609,-.6816,1.6675;-.7325,.3699,2.6518;-2.7888,.2559,3.3209;-3.6159,-.4757,3.312;-3.0849,1.1037,2.6743;-2.6334,.7371,4.7621;-3.3702,1.5368,4.9833;-1.6393,1.1962,4.9247;-2.901,-.343,5.8212;-2.6482,-1.0235,8.2458;-3.3603,-1.8032,7.9202;-3.0615,-.5798,9.1787;-1.3124,-1.6965,8.6067;-1.4787,-2.4346,9.4198;-.6243,-.9316,9.0188;-.6508,-2.3966,7.4199;-.3614,-1.6307,6.6781;-1.4056,-3.0214,6.9097;.5688,-3.2522,7.7716;.9247,-3.759,6.8547;.2656,-4.0583,8.4687;1.7297,-2.4698,8.3864;1.4523,-2.0315,9.361;2.6127,-3.1148,8.5485;2.0343,-1.6377,7.7255;-3.5229,-1.3767,5.486;-2.571,.0018,7.1496;-1.8757,.8393,7.2936;-7.3143,1.6781,8.5525;-7.2984,1.0491,9.4629;-8.3382,2.0805,8.4379;-6.6347,2.5322,8.7206;-6.8805,.8806,7.3227;-7.6137,.0747,7.1275;-6.8844,1.5439,6.4401;-5.4791,.2729,7.4387;-5.2821,-.3682,6.5587;-5.4138,-.3819,8.3273;-4.4059,1.3599,7.5183;-4.4286,2.3253,6.7508;-3.9184,1.4619,8.5211;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724500799613</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">0.000688909440 0.000129282427 0.026882417607 0.008514124113</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">-0.007590458 -0.000058299 0.000154788 0.000188899 0.000312422 0.000407913 0.000492299 0.001013722 0.001206343 0.001271202 0.001568673 0.002300631 0.002874401 0.003408061 0.004133723 0.004781599 0.005187227 0.005772967 0.006474479 0.007096975 0.007649167 0.011369163 0.012967067 0.014066268 0.016917502 0.017953858 0.020515163 0.022755992 0.025029223 0.031221030 0.032847702 0.032959056 0.033889141 0.035313945 0.037420706 0.042188087 0.044836945 0.045714243 0.046723647 0.049064375 0.050709733 0.050892370 0.052385272 0.052520820 0.053977118 0.054761923 0.056789448 0.057856120 0.059207812 0.068713484 0.070954300 0.071195003 0.072951728 0.073260932 0.075228879 0.077146299 0.078337074 0.081720619 0.083043694 0.088399859 0.090374098 0.096072159 0.098278760 0.101118272 0.106886066 0.108805389 0.111878983 0.113119122 0.115264585 0.128121224 0.130950960 0.136370134 0.138000166 0.139585852 0.145544464 0.150541689 0.159626988 0.169130146 0.171907246 0.174122812 0.177863963 0.184383627 0.193372225 0.202721083 0.211891474 0.213558662 0.216398422 0.237950182 0.250814221 0.257307372 0.300045741 0.310933466 0.351670088 0.375612398 0.408577394 0.451137672 0.494255043 0.509043513 0.567934443 0.602823484 0.627718704 0.636150040 0.666842061 0.736720946 0.742706579 0.751844778 0.756519636 0.769456418 0.777536609 0.778374353 0.785890849 0.786288238 0.788633936 0.798866603 0.805769225 0.814277108 0.817634101 0.839939726 0.842092418 0.849086069 0.857783106 0.864303484 0.892264784 0.892619341 0.896613183 0.905931673 0.910392075 0.915306825 0.920254951 0.966599271 1.353756029 1.445076375</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.01333084" y3="-1.6023519" z3="3.4748262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.67356561" y3="-1.32050569" z3="4.48534818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.16118737" y3="-2.06674803" z3="2.94315372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80783173" y3="-2.35327029" z3="3.6156243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53963321" y3="-0.38577236" z3="2.71543055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.76389514" y3="-0.67947209" z3="1.67068444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7358495" y3="0.37554891" z3="2.6512043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.79056636" y3="0.25863824" z3="3.32466262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.62008993" y3="-0.46922518" z3="3.30784807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.08397124" y3="1.10948789" z3="2.68099799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63570085" y3="0.73641502" z3="4.76705642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37422653" y3="1.5341493" z3="4.98979744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.64277282" y3="1.19882312" z3="4.92768437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89771267" y3="-0.3425246" z3="5.82871488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64036392" y3="-1.01298626" z3="8.25585693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35682308" y3="-1.79182273" z3="7.93753876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04632941" y3="-0.5647427" z3="9.18970897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30468191" y3="-1.68966203" z3="8.6099814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46844123" y3="-2.42388661" z3="9.42717892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61052107" y3="-0.9261617" z3="9.01433824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.65462755" y3="-2.39740806" z3="7.42121109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36475106" y3="-1.63556409" z3="6.67544448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.41652057" y3="-3.01863929" z3="6.91721402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56160977" y3="-3.25981088" z3="7.76819852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.90845781" y3="-3.77203094" z3="6.85071163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25744218" y3="-4.06155802" z3="8.46991256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73145984" y3="-2.4830542" z3="8.37316022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.46265094" y3="-2.03877996" z3="9.34753254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61085884" y3="-3.13354842" z3="8.53293293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03814493" y3="-1.65576068" z3="7.70702094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5159446" y3="-1.38051962" z3="5.49886488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56771991" y3="0.00889443" z3="7.15599458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87517918" y3="0.84923935" z3="7.29649578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32304398" y3="1.67841779" z3="8.53578194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.31057511" y3="1.0586145" z3="9.45247264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.34749607" y3="2.07626695" z3="8.41099664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64720268" y3="2.53636814" z3="8.69899115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8794673" y3="0.87006852" z3="7.31666654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60851582" y3="0.0594915" z3="7.12560111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88096572" y3="1.52455629" z3="6.42752374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47673126" y3="0.26863663" z3="7.44629712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27320655" y3="-0.37997259" z3="6.57343175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41389439" y3="-0.37748176" z3="8.34148377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40710916" y3="1.35979883" z3="7.52154494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.43388596" y3="2.3227249" z3="6.75085991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92026183" y3="1.46757658" z3="8.52390615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0133,-1.6024,3.4748;-.6736,-1.3205,4.4853;-.1612,-2.0667,2.9432;-1.8078,-2.3533,3.6156;-1.5396,-.3858,2.7154;-1.7639,-.6795,1.6707;-.7358,.3755,2.6512;-2.7906,.2586,3.3247;-3.6201,-.4692,3.3078;-3.084,1.1095,2.681;-2.6357,.7364,4.7671;-3.3742,1.5341,4.9898;-1.6428,1.1988,4.9277;-2.8977,-.3425,5.8287;-2.6404,-1.013,8.2559;-3.3568,-1.7918,7.9375;-3.0463,-.5647,9.1897;-1.3047,-1.6897,8.61;-1.4684,-2.4239,9.4272;-.6105,-.9262,9.0143;-.6546,-2.3974,7.4212;-.3648,-1.6356,6.6754;-1.4165,-3.0186,6.9172;.5616,-3.2598,7.7682;.9085,-3.772,6.8507;.2574,-4.0616,8.4699;1.7315,-2.4831,8.3732;1.4627,-2.0388,9.3475;2.6109,-3.1335,8.5329;2.0381,-1.6558,7.707;-3.5159,-1.3805,5.4989;-2.5677,.0089,7.156;-1.8752,.8492,7.2965;-7.323,1.6784,8.5358;-7.3106,1.0586,9.4525;-8.3475,2.0763,8.411;-6.6472,2.5364,8.699;-6.8795,.8701,7.3167;-7.6085,.0595,7.1256;-6.881,1.5246,6.4275;-5.4767,.2686,7.4463;-5.2732,-.38,6.5734;-5.4139,-.3775,8.3415;-4.4071,1.3598,7.5215;-4.4339,2.3227,6.7509;-3.9203,1.4676,8.5239;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724510469352</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">0.000471203929 0.000113103451 0.025195858806 0.008519659762</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">-0.007595262 -0.000146783 0.000153703 0.000189707 0.000312155 0.000408144 0.000500413 0.001020659 0.001210503 0.001272539 0.001577641 0.002310226 0.002879168 0.003415853 0.004145986 0.004834428 0.005187421 0.005940794 0.006505785 0.007143929 0.007679346 0.011372229 0.013056325 0.014067840 0.016950213 0.018053730 0.020521164 0.022755860 0.025079652 0.031228807 0.032866260 0.032959375 0.033890563 0.035314041 0.037423832 0.042193457 0.044847929 0.045718207 0.046724236 0.049064427 0.050710828 0.050895978 0.052384967 0.052520498 0.053977915 0.054761913 0.056795061 0.057857516 0.059209625 0.068717839 0.070960315 0.071195726 0.072955037 0.073269290 0.075228256 0.077148295 0.078351284 0.081731374 0.083057957 0.088402950 0.090392716 0.096104160 0.098279751 0.101118280 0.106888178 0.108810275 0.111878790 0.113120466 0.115266467 0.128129366 0.130950282 0.136404301 0.138000505 0.139585752 0.145544428 0.150544829 0.159630784 0.169136131 0.171909908 0.174138078 0.177865415 0.184393613 0.193372512 0.202727128 0.211893093 0.213561099 0.216400028 0.238023829 0.250813933 0.257310925 0.300045930 0.310935426 0.351680911 0.375614444 0.408599588 0.451140828 0.494256949 0.509043837 0.567936574 0.602824265 0.627723745 0.636154940 0.666845738 0.736726150 0.742707198 0.751847009 0.756547998 0.769456539 0.777539019 0.778376432 0.785893115 0.786289969 0.788636569 0.798870150 0.805771502 0.814278221 0.817635989 0.839939721 0.842092643 0.849086048 0.857795527 0.864318934 0.892279117 0.892620299 0.896613191 0.905931777 0.910398484 0.915330166 0.920257708 0.966604640 1.353756713 1.445089702</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.00780301" y3="-1.59566677" z3="3.47816819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.66517653" y3="-1.31067648" z3="4.48686012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.15584016" y3="-2.05725105" z3="2.94393922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.79840571" y3="-2.34983842" z3="3.62318026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54287571" y3="-0.38278762" z3="2.71891287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77070142" y3="-0.67971885" z3="1.67579787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.74279923" y3="0.3820934" z3="2.6494693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.79387945" y3="0.25636166" z3="3.3330834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61654428" y3="-0.48071008" z3="3.33134245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09934756" y3="1.10102196" z3="2.68637872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63275215" y3="0.7418241" z3="4.77239324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37161513" y3="1.53901449" z3="4.9957619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.63968089" y3="1.20502001" z3="4.92906693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89127698" y3="-0.33585266" z3="5.83570084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63477025" y3="-1.00302214" z3="8.26391814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35483766" y3="-1.78035141" z3="7.95032958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03474348" y3="-0.55249944" z3="9.19901183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29944259" y3="-1.68374449" z3="8.61168745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.461313" y3="-2.4153875" z3="9.43154388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59987202" y3="-0.92217916" z3="9.01012869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.659487" y3="-2.39708946" z3="7.42083027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36864115" y3="-1.63823153" z3="6.67251634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.42767983" y3="-3.01396447" z3="6.92130342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55318696" y3="-3.26640325" z3="7.76307696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.89167782" y3="-3.78286973" z3="6.84491628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.24789411" y3="-4.06460952" z3="8.4682757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73126178" y3="-2.49582847" z3="8.35972823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.47049892" y3="-2.04709874" z3="9.3341837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60717075" y3="-3.15170416" z3="8.51673122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03990776" y3="-1.67250326" z3="7.68967641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50472181" y3="-1.3764529" z3="5.50560943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56563747" y3="0.01840794" z3="7.16326584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87504228" y3="0.86036871" z3="7.30314249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3308599" y3="1.67759036" z3="8.51963203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32095622" y3="1.06591199" z3="9.44172652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35638438" y3="2.06983973" z3="8.38580078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65937225" y3="2.53975752" z3="8.67880703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87723968" y3="0.8606639" z3="7.30991934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60246191" y3="0.04611479" z3="7.12134657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87560352" y3="1.50768516" z3="6.4155433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47340283" y3="0.26499297" z3="7.45229595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26354438" y3="-0.39017149" z3="6.58581278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41375089" y3="-0.373492" z3="8.35314521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40673827" y3="1.35972924" z3="7.52455152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.43763562" y3="2.32132156" z3="6.75171632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92273032" y3="1.47284176" z3="8.52765971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0078,-1.5957,3.4782;-.6652,-1.3107,4.4869;-.1558,-2.0573,2.9439;-1.7984,-2.3498,3.6232;-1.5429,-.3828,2.7189;-1.7707,-.6797,1.6758;-.7428,.3821,2.6495;-2.7939,.2564,3.3331;-3.6165,-.4807,3.3313;-3.0993,1.101,2.6864;-2.6328,.7418,4.7724;-3.3716,1.539,4.9958;-1.6397,1.205,4.9291;-2.8913,-.3359,5.8357;-2.6348,-1.003,8.2639;-3.3548,-1.7804,7.9503;-3.0347,-.5525,9.199;-1.2994,-1.6837,8.6117;-1.4613,-2.4154,9.4315;-.5999,-.9222,9.0101;-.6595,-2.3971,7.4208;-.3686,-1.6382,6.6725;-1.4277,-3.014,6.9213;.5532,-3.2664,7.7631;.8917,-3.7829,6.8449;.2479,-4.0646,8.4683;1.7313,-2.4958,8.3597;1.4705,-2.0471,9.3342;2.6072,-3.1517,8.5167;2.0399,-1.6725,7.6897;-3.5047,-1.3765,5.5056;-2.5656,.0184,7.1633;-1.875,.8604,7.3031;-7.3309,1.6776,8.5196;-7.321,1.0659,9.4417;-8.3564,2.0698,8.3858;-6.6594,2.5398,8.6788;-6.8772,.8607,7.3099;-7.6025,.0461,7.1213;-6.8756,1.5077,6.4155;-5.4734,.265,7.4523;-5.2635,-.3902,6.5858;-5.4138,-.3735,8.3531;-4.4067,1.3597,7.5246;-4.4376,2.3213,6.7517;-3.9227,1.4728,8.5277;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724519011820</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">0.000400145608 0.000127485237 0.023660272728 0.008518772824</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">-0.007595388 -0.000153914 0.000153565 0.000191025 0.000312481 0.000408377 0.000501710 0.001021849 0.001211859 0.001272711 0.001577985 0.002315829 0.002883639 0.003417827 0.004152384 0.004855606 0.005188832 0.006076961 0.006548994 0.007218894 0.007707802 0.011372135 0.013198600 0.014069252 0.016972097 0.018177847 0.020524679 0.022755764 0.025131301 0.031242110 0.032897359 0.032959606 0.033893175 0.035314412 0.037428679 0.042209731 0.044857804 0.045724921 0.046724067 0.049064344 0.050712433 0.050897440 0.052384859 0.052520202 0.053977512 0.054762324 0.056801794 0.057857445 0.059208426 0.068718998 0.070964522 0.071200147 0.072968602 0.073271849 0.075229120 0.077150030 0.078374355 0.081751004 0.083063567 0.088407801 0.090417692 0.096147814 0.098280110 0.101119021 0.106890725 0.108820370 0.111878585 0.113122011 0.115267468 0.128146099 0.130954362 0.136427054 0.138005017 0.139587777 0.145544908 0.150553057 0.159631515 0.169148333 0.171912896 0.174186873 0.177865051 0.184400319 0.193372468 0.202736298 0.211903389 0.213560989 0.216412005 0.238023220 0.250840239 0.257320324 0.300060886 0.310935969 0.351687585 0.375624665 0.408612087 0.451154319 0.494256962 0.509044472 0.567948870 0.602828328 0.627736375 0.636173306 0.666854222 0.736736102 0.742708059 0.751848475 0.756606352 0.769457504 0.777540645 0.778377022 0.785892870 0.786289912 0.788637503 0.798875381 0.805771608 0.814278828 0.817638945 0.839939885 0.842092415 0.849086050 0.857809133 0.864319013 0.892284789 0.892624166 0.896618961 0.905937063 0.910400736 0.915373879 0.920259065 0.966611450 1.353786167 1.445111665</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.00085242" y3="-1.58790749" z3="3.48131351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.65644353" y3="-1.29842073" z3="4.48817403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.14819383" y3="-2.04646285" z3="2.94558459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.78713535" y3="-2.34565815" z3="3.6309182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54411885" y3="-0.37950279" z3="2.72081182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77376381" y3="-0.67968028" z3="1.67903617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.74791708" y3="0.38893704" z3="2.64732329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.79610737" y3="0.25578586" z3="3.33713016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.6191012" y3="-0.47928055" z3="3.32794512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1016796" y3="1.10198195" z3="2.69317784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63518087" y3="0.73946582" z3="4.77693591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37537282" y3="1.53530174" z3="5.00081008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.64311317" y3="1.20631556" z3="4.93057872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8867952" y3="-0.33634579" z3="5.84423292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.62751474" y3="-0.99161057" z3="8.27499073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35210361" y3="-1.76789115" z3="7.96900391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01988216" y3="-0.53621228" z3="9.21103521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29245267" y3="-1.67654694" z3="8.6154232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45163495" y3="-2.4051268" z3="9.43860211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58674569" y3="-0.91671402" z3="9.00654014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.66446647" y3="-2.396232" z3="7.42174098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37276145" y3="-1.64057339" z3="6.67049701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.44006071" y3="-3.00810281" z3="6.92747917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54416012" y3="-3.27334141" z3="7.75806558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.87337098" y3="-3.79386556" z3="6.83877196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23758163" y3="-4.06809313" z3="8.46661899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73115025" y3="-2.50978879" z3="8.34605516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.47894152" y3="-2.05651534" z3="9.32070666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60319312" y3="-3.17155051" z3="8.49998245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0419787" y3="-1.69050449" z3="7.67202709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49345803" y3="-1.38284363" z3="5.52037201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56247051" y3="0.02583007" z3="7.17028951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87586746" y3="0.87177081" z3="7.30679898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33843259" y3="1.67716978" z3="8.50459601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3317398" y3="1.07364943" z3="9.43212789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36403164" y3="2.06557177" z3="8.36214051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66997206" y3="2.54221273" z3="8.65924325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87650228" y3="0.85113231" z3="7.30449785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59801913" y3="0.03249351" z3="7.11954037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87259848" y3="1.49036562" z3="6.40449619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47146346" y3="0.26147976" z3="7.45884864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25562887" y3="-0.40023606" z3="6.59884206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41378761" y3="-0.3691452" z3="8.36544387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40888073" y3="1.36065739" z3="7.52738323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44304523" y3="2.31938886" z3="6.75130853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9250497" y3="1.4790989" z3="8.53044666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.0009,-1.5879,3.4813;-.6564,-1.2984,4.4882;-.1482,-2.0465,2.9456;-1.7871,-2.3457,3.6309;-1.5441,-.3795,2.7208;-1.7738,-.6797,1.679;-.7479,.3889,2.6473;-2.7961,.2558,3.3371;-3.6191,-.4793,3.3279;-3.1017,1.102,2.6932;-2.6352,.7395,4.7769;-3.3754,1.5353,5.0008;-1.6431,1.2063,4.9306;-2.8868,-.3363,5.8442;-2.6275,-.9916,8.275;-3.3521,-1.7679,7.969;-3.0199,-.5362,9.211;-1.2925,-1.6765,8.6154;-1.4516,-2.4051,9.4386;-.5867,-.9167,9.0065;-.6645,-2.3962,7.4217;-.3728,-1.6406,6.6705;-1.4401,-3.0081,6.9275;.5442,-3.2733,7.7581;.8734,-3.7939,6.8388;.2376,-4.0681,8.4666;1.7312,-2.5098,8.3461;1.4789,-2.0565,9.3207;2.6032,-3.1716,8.5;2.042,-1.6905,7.672;-3.4935,-1.3828,5.5204;-2.5625,.0258,7.1703;-1.8759,.8718,7.3068;-7.3384,1.6772,8.5046;-7.3317,1.0736,9.4321;-8.364,2.0656,8.3621;-6.67,2.5422,8.6592;-6.8765,.8511,7.3045;-7.598,.0325,7.1195;-6.8726,1.4904,6.4045;-5.4715,.2615,7.4588;-5.2556,-.4002,6.5988;-5.4138,-.3691,8.3654;-4.4089,1.3607,7.5274;-4.443,2.3194,6.7513;-3.925,1.4791,8.5304;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724523474137</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">0.000458632898 0.000135892631 0.024656140838 0.008516015446</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">-0.007595288 -0.000119940 0.000154205 0.000191027 0.000312866 0.000409760 0.000501780 0.001022098 0.001212237 0.001276707 0.001579411 0.002318739 0.002888644 0.003417805 0.004155733 0.004861613 0.005189369 0.006156410 0.006577016 0.007304762 0.007727520 0.011372724 0.013376863 0.014070792 0.016980795 0.018278797 0.020524508 0.022755605 0.025175666 0.031254433 0.032930948 0.032961518 0.033897295 0.035314557 0.037437209 0.042242123 0.044864939 0.045729424 0.046724295 0.049064210 0.050714765 0.050900345 0.052384591 0.052520996 0.053977378 0.054764122 0.056806283 0.057859113 0.059208636 0.068727807 0.070967444 0.071204100 0.072978813 0.073278090 0.075228390 0.077151149 0.078400250 0.081768958 0.083075536 0.088411357 0.090441592 0.096194337 0.098280953 0.101119914 0.106892018 0.108824565 0.111878378 0.113122115 0.115267874 0.128160679 0.130953793 0.136460269 0.138004990 0.139588953 0.145546996 0.150574136 0.159633191 0.169154273 0.171922537 0.174208932 0.177865220 0.184417319 0.193372520 0.202734663 0.211901693 0.213560857 0.216414581 0.238091107 0.250835451 0.257324883 0.300067659 0.310936584 0.351700870 0.375632391 0.408632272 0.451164894 0.494256857 0.509044497 0.567962510 0.602834113 0.627742408 0.636203692 0.666864519 0.736764583 0.742714632 0.751851020 0.756657095 0.769457554 0.777541208 0.778383834 0.785896228 0.786289961 0.788637731 0.798876905 0.805773180 0.814279875 0.817644723 0.839948691 0.842097732 0.849086077 0.857826067 0.864321408 0.892295596 0.892624854 0.896620188 0.905937140 0.910404945 0.915417144 0.920263780 0.966614825 1.353825937 1.445135347</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="-0.99427286" y3="-1.57906023" z3="3.48726497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.64689324" y3="-1.28395134" z3="4.49149787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.14189633" y3="-2.03620592" z3="2.94986129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.7767928" y3="-2.339561" z3="3.64329329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54616521" y3="-0.37596071" z3="2.72451495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.77831833" y3="-0.68098225" z3="1.6846866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.753978" y3="0.39615427" z3="2.64522425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.79898617" y3="0.25449907" z3="3.34402391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61607533" y3="-0.48878716" z3="3.3474923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.11457721" y3="1.095291" z3="2.69710571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63397564" y3="0.74456284" z3="4.78133161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37565928" y3="1.53891861" z3="5.00598962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6424778" y3="1.21292308" z3="4.93238128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88284521" y3="-0.32997138" z3="5.84974198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.62159563" y3="-0.98198702" z3="8.2818447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34984236" y3="-1.75681935" z3="7.98135822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00730664" y3="-0.52394083" z3="9.21905415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28699775" y3="-1.67088135" z3="8.61627185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44425452" y3="-2.39584047" z3="9.44306366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57576061" y3="-0.91272706" z3="9.00040271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.6694311" y3="-2.39779166" z3="7.42157211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3774998" y3="-1.64624892" z3="6.66627153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45093633" y3="-3.00681075" z3="6.93334998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53586888" y3="-3.28086464" z3="7.75396914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.85637895" y3="-3.80654895" z3="6.83450669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.22874947" y3="-4.07136335" z3="8.46717261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73102157" y3="-2.52258742" z3="8.33211777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48745744" y3="-2.06418304" z3="9.3066146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59974089" y3="-3.18927069" z3="8.4833347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04306639" y3="-1.70780323" z3="7.65313225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4879048" y3="-1.37760527" z3="5.52612097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56084252" y3="0.03472514" z3="7.17600946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87544003" y3="0.88159051" z3="7.31101285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34557875" y3="1.67721121" z3="8.48867226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33962151" y3="1.08309619" z3="9.42233665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37297544" y3="2.05840321" z3="8.33748437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68252048" y3="2.54779942" z3="8.63730928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87415947" y3="0.84136724" z3="7.29889046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59184554" y3="0.01842768" z3="7.11798032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.86812071" y3="1.4722364" z3="6.39298674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46824425" y3="0.2574573" z3="7.46549577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24679782" y3="-0.41068557" z3="6.61196739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41405188" y3="-0.36560619" z3="8.3775406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.4078217" y3="1.35936793" z3="7.53027044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44651557" y3="2.31681223" z3="6.75174913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92727377" y3="1.48365863" z3="8.53361525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9943,-1.5791,3.4873;-.6469,-1.284,4.4915;-.1419,-2.0362,2.9499;-1.7768,-2.3396,3.6433;-1.5462,-.376,2.7245;-1.7783,-.681,1.6847;-.754,.3962,2.6452;-2.799,.2545,3.344;-3.6161,-.4888,3.3475;-3.1146,1.0953,2.6971;-2.634,.7446,4.7813;-3.3757,1.5389,5.006;-1.6425,1.2129,4.9324;-2.8828,-.33,5.8497;-2.6216,-.982,8.2818;-3.3498,-1.7568,7.9814;-3.0073,-.5239,9.2191;-1.287,-1.6709,8.6163;-1.4443,-2.3958,9.4431;-.5758,-.9127,9.0004;-.6694,-2.3978,7.4216;-.3775,-1.6462,6.6663;-1.4509,-3.0068,6.9333;.5359,-3.2809,7.754;.8564,-3.8065,6.8345;.2287,-4.0714,8.4672;1.731,-2.5226,8.3321;1.4875,-2.0642,9.3066;2.5997,-3.1893,8.4833;2.0431,-1.7078,7.6531;-3.4879,-1.3776,5.5261;-2.5608,.0347,7.176;-1.8754,.8816,7.311;-7.3456,1.6772,8.4887;-7.3396,1.0831,9.4223;-8.373,2.0584,8.3375;-6.6825,2.5478,8.6373;-6.8742,.8414,7.2989;-7.5918,.0184,7.118;-6.8681,1.4722,6.393;-5.4682,.2575,7.4655;-5.2468,-.4107,6.612;-5.4141,-.3656,8.3775;-4.4078,1.3594,7.5303;-4.4465,2.3168,6.7517;-3.9273,1.4837,8.5336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724525321012</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">0.000802735710 0.000162969061 0.024565660822 0.008503944459</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">-0.007603032 -0.000078990 0.000159060 0.000191045 0.000313001 0.000411786 0.000502619 0.001022508 0.001215991 0.001277340 0.001579222 0.002325816 0.002894454 0.003418381 0.004157981 0.004862332 0.005191034 0.006198211 0.006601140 0.007366008 0.007731439 0.011372397 0.013520363 0.014072900 0.016983350 0.018343695 0.020524186 0.022755588 0.025197914 0.031265227 0.032950235 0.032967479 0.033902743 0.035314672 0.037444273 0.042267597 0.044869564 0.045731718 0.046724487 0.049064106 0.050716112 0.050901039 0.052384321 0.052520496 0.053977534 0.054765231 0.056810049 0.057858806 0.059206866 0.068727069 0.070968780 0.071209825 0.072989003 0.073277543 0.075227999 0.077151610 0.078424792 0.081784795 0.083075164 0.088412511 0.090460060 0.096222084 0.098280982 0.101121770 0.106892505 0.108830933 0.111878114 0.113122288 0.115267831 0.128175696 0.130955521 0.136478126 0.138007604 0.139588425 0.145551955 0.150587116 0.159633116 0.169159656 0.171927941 0.174226613 0.177864771 0.184423402 0.193372721 0.202744854 0.211903175 0.213560859 0.216451605 0.238085040 0.250851736 0.257339881 0.300085205 0.310936639 0.351705919 0.375655427 0.408634450 0.451169139 0.494257753 0.509045150 0.567968980 0.602840819 0.627750756 0.636224033 0.666872573 0.736793049 0.742714740 0.751850929 0.756705210 0.769458745 0.777542103 0.778384664 0.785897233 0.786290042 0.788638332 0.798878177 0.805773662 0.814280993 0.817648033 0.839949960 0.842097398 0.849086094 0.857841133 0.864327999 0.892301068 0.892627764 0.896620890 0.905937195 0.910405187 0.915449038 0.920264209 0.966656618 1.353856230 1.445258477</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="-0.98501473" y3="-1.56783647" z3="3.49132462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.63440088" y3="-1.265922" z3="4.49248006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.13219974" y3="-2.02160756" z3="2.95186714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.7617497" y3="-2.33276874" z3="3.65448319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.5482025" y3="-0.37142526" z3="2.72622866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.78272026" y3="-0.68170963" z3="1.6884937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.76142498" y3="0.40559102" z3="2.64095047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.80247234" y3="0.25349279" z3="3.34842306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61790574" y3="-0.49005205" z3="3.34736454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12077114" y3="1.09441779" z3="2.70376599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63715393" y3="0.7428625" z3="4.78580501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37992246" y3="1.53583386" z3="5.01128088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.64662702" y3="1.21469286" z3="4.93402585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87935949" y3="-0.33070921" z3="5.8571971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6164647" y3="-0.97383771" z3="8.29120746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34861152" y3="-1.74777038" z3="7.99762238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99508616" y3="-0.51183684" z3="9.22940067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28188672" y3="-1.66590088" z3="8.61902058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43562242" y3="-2.38532057" z3="9.45144697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5646602" y3="-0.9080417" z3="8.99296318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.67658282" y3="-2.40275963" z3="7.42378206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.38743179" y3="-1.65732756" z3="6.6612309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46432019" y3="-3.01170587" z3="6.94535907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5276052" y3="-3.2885038" z3="7.75247126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.83848001" y3="-3.82176684" z3="6.83385568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.22274301" y3="-4.07290571" z3="8.47358817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73059046" y3="-2.53125715" z3="8.31593978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49653795" y3="-2.06480892" z3="9.28915811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59747026" y3="-3.20062506" z3="8.46520967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04096617" y3="-1.72267379" z3="7.62856659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47666346" y3="-1.38374717" z3="5.53822364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56003947" y3="0.04027423" z3="7.18259289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87742411" y3="0.8900352" z3="7.31509214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35081407" y3="1.67804216" z3="8.47337357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35296258" y3="1.09002629" z3="9.41078365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37594376" y3="2.06006062" z3="8.31318434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68702317" y3="2.54732784" z3="8.62047187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87185604" y3="0.83484029" z3="7.29225316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.58801752" y3="0.01070864" z3="7.11232339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85973672" y3="1.45951301" z3="6.38243399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46653555" y3="0.25338659" z3="7.47156534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23984189" y3="-0.42129136" z3="6.62439313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41675636" y3="-0.36236728" z3="8.38895268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40753016" y3="1.35729145" z3="7.53431475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44827187" y3="2.31367972" z3="6.75470644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92835371" y3="1.48485849" z3="8.53871044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.985,-1.5678,3.4913;-.6344,-1.2659,4.4925;-.1322,-2.0216,2.9519;-1.7617,-2.3328,3.6545;-1.5482,-.3714,2.7262;-1.7827,-.6817,1.6885;-.7614,.4056,2.641;-2.8025,.2535,3.3484;-3.6179,-.4901,3.3474;-3.1208,1.0944,2.7038;-2.6372,.7429,4.7858;-3.3799,1.5358,5.0113;-1.6466,1.2147,4.934;-2.8794,-.3307,5.8572;-2.6165,-.9738,8.2912;-3.3486,-1.7478,7.9976;-2.9951,-.5118,9.2294;-1.2819,-1.6659,8.619;-1.4356,-2.3853,9.4514;-.5647,-.908,8.993;-.6766,-2.4028,7.4238;-.3874,-1.6573,6.6612;-1.4643,-3.0117,6.9454;.5276,-3.2885,7.7525;.8385,-3.8218,6.8339;.2227,-4.0729,8.4736;1.7306,-2.5313,8.3159;1.4965,-2.0648,9.2892;2.5975,-3.2006,8.4652;2.041,-1.7227,7.6286;-3.4767,-1.3837,5.5382;-2.56,.0403,7.1826;-1.8774,.89,7.3151;-7.3508,1.678,8.4734;-7.353,1.09,9.4108;-8.3759,2.0601,8.3132;-6.687,2.5473,8.6205;-6.8719,.8348,7.2923;-7.588,.0107,7.1123;-6.8597,1.4595,6.3824;-5.4665,.2534,7.4716;-5.2398,-.4213,6.6244;-5.4168,-.3624,8.389;-4.4075,1.3573,7.5343;-4.4483,2.3137,6.7547;-3.9284,1.4849,8.5387;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724524360445</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">0.000607600563 0.000182531616 0.033406531216 0.008412146219</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">-0.007624569 -0.000094031 0.000162702 0.000195436 0.000330151 0.000409860 0.000509865 0.001024820 0.001223117 0.001277324 0.001579455 0.002332807 0.002908058 0.003421275 0.004157685 0.004862463 0.005190170 0.006217013 0.006613052 0.007403405 0.007730916 0.011372320 0.013634380 0.014074465 0.016983593 0.018374670 0.020524422 0.022755443 0.025210527 0.031269953 0.032954575 0.032975871 0.033911560 0.035314942 0.037448200 0.042285910 0.044870994 0.045732229 0.046725976 0.049063960 0.050718004 0.050903226 0.052383881 0.052520835 0.053978681 0.054770605 0.056812809 0.057858328 0.059205401 0.068738959 0.070969168 0.071211440 0.072998685 0.073276596 0.075228395 0.077152398 0.078433138 0.081794632 0.083075331 0.088414961 0.090468656 0.096238706 0.098281079 0.101124831 0.106893368 0.108829997 0.111877835 0.113123964 0.115267774 0.128183677 0.130954859 0.136490426 0.138006958 0.139599154 0.145551929 0.150602758 0.159634629 0.169158887 0.171929286 0.174237055 0.177865340 0.184428930 0.193372592 0.202745825 0.211923422 0.213559947 0.216450030 0.238110001 0.250886374 0.257339636 0.300084459 0.310937056 0.351713411 0.375683560 0.408638658 0.451172088 0.494262912 0.509045104 0.567978057 0.602843632 0.627753295 0.636235305 0.666875907 0.736831254 0.742716237 0.751855769 0.756724007 0.769459063 0.777553444 0.778399949 0.785899100 0.786306883 0.788638362 0.798878190 0.805774398 0.814280881 0.817660797 0.839959778 0.842103776 0.849090862 0.857842960 0.864358684 0.892313646 0.892644257 0.896621927 0.905937352 0.910410712 0.915453003 0.920265701 0.966664466 1.353901444 1.445288488</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="-0.9777634" y3="-1.55758884" z3="3.49577746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.62397706" y3="-1.25043203" z3="4.49412995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.12536919" y3="-2.00960221" z3="2.95416419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.75044536" y3="-2.32518786" z3="3.66514862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54972318" y3="-0.36640384" z3="2.72938479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.78584178" y3="-0.68060006" z3="1.69329875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.76749683" y3="0.4145556" z3="2.63955944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.805428" y3="0.25252463" z3="3.35462815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61600383" y3="-0.49747714" z3="3.36049377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13163284" y3="1.09027177" z3="2.70923443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63801362" y3="0.74433964" z3="4.7909897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38237281" y3="1.53565499" z3="5.01761574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.64825129" y3="1.21763291" z3="4.93808062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87805543" y3="-0.32902488" z3="5.86248727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.61231777" y3="-0.97099052" z3="8.29704091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34750678" y3="-1.74334504" z3="8.00743962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98563176" y3="-0.50718649" z3="9.23621705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2782916" y3="-1.66646163" z3="8.61990886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42999415" y3="-2.38413468" z3="9.45378064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55750821" y3="-0.91048544" z3="8.98948445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.68089533" y3="-2.40648277" z3="7.42357029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.39490433" y3="-1.66323599" z3="6.65841372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.47215686" y3="-3.01432407" z3="6.95053193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52356547" y3="-3.29378966" z3="7.74730402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.82887693" y3="-3.82799038" z3="6.82818077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.22172173" y3="-4.07685059" z3="8.47028974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73016264" y3="-2.53846942" z3="8.30380426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50219295" y3="-2.07200074" z3="9.27765037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59722424" y3="-3.20863378" z3="8.44846457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03698007" y3="-1.73064538" z3="7.61495752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47586488" y3="-1.38209915" z3="5.54375937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55828552" y3="0.04263474" z3="7.18779746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87641518" y3="0.89289049" z3="7.31931403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35536773" y3="1.68770375" z3="8.45464618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35307681" y3="1.11599645" z3="9.40305438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.384012" y3="2.05952815" z3="8.28502581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69849257" y3="2.56647731" z3="8.58706534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87016923" y3="0.82519469" z3="7.28865016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.5832052" y3="-0.00479767" z3="7.11926851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85814846" y3="1.43602141" z3="6.36834065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46431901" y3="0.24854041" z3="7.48172444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23292306" y3="-0.43450953" z3="6.64221386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41829325" y3="-0.35817466" z3="8.40571511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40699926" y3="1.35493773" z3="7.53941108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45165245" y3="2.30955101" z3="6.75701743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92788682" y3="1.48692498" z3="8.54285286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9778,-1.5576,3.4958;-.624,-1.2504,4.4941;-.1254,-2.0096,2.9542;-1.7504,-2.3252,3.6651;-1.5497,-.3664,2.7294;-1.7858,-.6806,1.6933;-.7675,.4146,2.6396;-2.8054,.2525,3.3546;-3.616,-.4975,3.3605;-3.1316,1.0903,2.7092;-2.638,.7443,4.791;-3.3824,1.5357,5.0176;-1.6483,1.2176,4.9381;-2.8781,-.329,5.8625;-2.6123,-.971,8.297;-3.3475,-1.7433,8.0074;-2.9856,-.5072,9.2362;-1.2783,-1.6665,8.6199;-1.43,-2.3841,9.4538;-.5575,-.9105,8.9895;-.6809,-2.4065,7.4236;-.3949,-1.6632,6.6584;-1.4722,-3.0143,6.9505;.5236,-3.2938,7.7473;.8289,-3.828,6.8282;.2217,-4.0769,8.4703;1.7302,-2.5385,8.3038;1.5022,-2.072,9.2777;2.5972,-3.2086,8.4485;2.037,-1.7306,7.615;-3.4759,-1.3821,5.5438;-2.5583,.0426,7.1878;-1.8764,.8929,7.3193;-7.3554,1.6877,8.4546;-7.3531,1.116,9.4031;-8.384,2.0595,8.285;-6.6985,2.5665,8.5871;-6.8702,.8252,7.2887;-7.5832,-.0048,7.1193;-6.8581,1.436,6.3683;-5.4643,.2485,7.4817;-5.2329,-.4345,6.6422;-5.4183,-.3582,8.4057;-4.407,1.3549,7.5394;-4.4517,2.3096,6.757;-3.9279,1.4869,8.5429;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724517134267</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">0.001745674702 0.000271986951 0.033178749741 0.008504132453</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">-0.007634886 -0.000421923 0.000174483 0.000241099 0.000400589 0.000423278 0.000700962 0.001072798 0.001227939 0.001278511 0.001579723 0.002359657 0.002969935 0.003433599 0.004158182 0.004862441 0.005190072 0.006219575 0.006622539 0.007413949 0.007740723 0.011375484 0.013690274 0.014074925 0.016983842 0.018386779 0.020524647 0.022755211 0.025214347 0.031271053 0.032954947 0.032977341 0.033930042 0.035319643 0.037448321 0.042297219 0.044870787 0.045732160 0.046730458 0.049065216 0.050718424 0.050905251 0.052385040 0.052521737 0.053977955 0.054790700 0.056813658 0.057861332 0.059226538 0.068767962 0.070968991 0.071213021 0.073010901 0.073275752 0.075234423 0.077165194 0.078438442 0.081810553 0.083119379 0.088418395 0.090472245 0.096246464 0.098283639 0.101136292 0.106893201 0.108829933 0.111878075 0.113125172 0.115267729 0.128186958 0.130953828 0.136494026 0.138006746 0.139605683 0.145553774 0.150610421 0.159639398 0.169159312 0.171929149 0.174243524 0.177865906 0.184430858 0.193372527 0.202886495 0.211974878 0.213559770 0.216450062 0.238102430 0.251271169 0.257339354 0.300088900 0.310937682 0.351713343 0.375792692 0.408638572 0.451172139 0.494283661 0.509044986 0.567984047 0.602843848 0.627759584 0.636240549 0.666879088 0.736849123 0.742720223 0.751856033 0.756732414 0.769458979 0.777557677 0.778403575 0.785898760 0.786375812 0.788638349 0.798880729 0.805774468 0.814292273 0.817678393 0.839962375 0.842105114 0.849093592 0.857842904 0.864376165 0.892314037 0.892643930 0.896632514 0.905937917 0.910430126 0.915456862 0.920273373 0.966689092 1.353917578 1.445317879</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="-0.9668324" y3="-1.54587085" z3="3.50363775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.60815504" y3="-1.22914491" z3="4.49769516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.11503657" y3="-1.99667171" z3="2.96010553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.73404718" y3="-2.31706939" z3="3.68348064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.55055364" y3="-0.36311829" z3="2.73220703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.78820402" y3="-0.6848516" z3="1.69855133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.77438817" y3="0.42337692" z3="2.63535129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.80864441" y3="0.2498117" z3="3.35861105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61519561" y3="-0.50414081" z3="3.36595986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14043151" y3="1.08493864" z3="2.71273732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64143936" y3="0.74418547" z3="4.79416718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38756243" y3="1.53391872" z3="5.02036746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65294847" y3="1.22102133" z3="4.93963139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87669651" y3="-0.32863831" z3="5.86771161">
                           <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>
                        <atom elementType="H" id="a17" x3="-2.97772921" y3="-0.49781383" z3="9.24318247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27478039" y3="-1.66182346" z3="8.62267258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42351404" y3="-2.37272464" z3="9.46355451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5486147" y3="-0.90479197" z3="8.98128107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.68806675" y3="-2.41396252" z3="7.42731861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40523036" y3="-1.67805214" z3="6.65299039">
                           <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="0.51607964" y3="-3.302192" z3="7.74961178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.81035192" y3="-3.84951846" z3="6.83293548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2172118" y3="-4.07570297" z3="8.4857816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.73220705" y3="-2.54397057" z3="8.28509247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51540177" y3="-2.06233815" z3="9.255862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59716942" y3="-3.21688115" z3="8.43046441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03790855" y3="-1.74641795" z3="7.58177877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47030053" y3="-1.3847064" z3="5.55167272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55789778" y3="0.04645818" z3="7.19213154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87834987" y3="0.8990168" z3="7.32202443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35819078" y3="1.6836562" z3="8.44546687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36709993" y3="1.11005681" z3="9.39060689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38205187" y3="2.06143149" z3="8.27296736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69583475" y3="2.55465947" z3="8.58306025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86925153" y3="0.82482369" z3="7.28152105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.58339671" y3="-0.00193985" z3="7.10803587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85003124" y3="1.43627463" z3="6.36408658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46519056" y3="0.24820953" z3="7.4797117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23026486" y3="-0.4335777" z3="6.64170981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42368721" y3="-0.35830517" z3="8.40266555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40772554" y3="1.35401784" z3="7.54201812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45098489" y3="2.3102992" z3="6.76204318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93168024" y3="1.48432448" z3="8.54686105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9668,-1.5459,3.5036;-.6082,-1.2291,4.4977;-.115,-1.9967,2.9601;-1.734,-2.3171,3.6835;-1.5506,-.3631,2.7322;-1.7882,-.6849,1.6986;-.7744,.4234,2.6354;-2.8086,.2498,3.3586;-3.6152,-.5041,3.366;-3.1404,1.0849,2.7127;-2.6414,.7442,4.7942;-3.3876,1.5339,5.0204;-1.6529,1.221,4.9396;-2.8767,-.3286,5.8677;-2.6089,-.9648,8.3038;-3.3464,-1.7371,8.0195;-2.9777,-.4978,9.2432;-1.2748,-1.6618,8.6227;-1.4235,-2.3727,9.4636;-.5486,-.9048,8.9813;-.6881,-2.414,7.4273;-.4052,-1.6781,6.653;-1.485,-3.0239,6.9653;.5161,-3.3022,7.7496;.8104,-3.8495,6.8329;.2172,-4.0757,8.4858;1.7322,-2.544,8.2851;1.5154,-2.0623,9.2559;2.5972,-3.2169,8.4305;2.0379,-1.7464,7.5818;-3.4703,-1.3847,5.5517;-2.5579,.0465,7.1921;-1.8783,.899,7.322;-7.3582,1.6837,8.4455;-7.3671,1.1101,9.3906;-8.3821,2.0614,8.273;-6.6958,2.5547,8.5831;-6.8693,.8248,7.2815;-7.5834,-.0019,7.108;-6.85,1.4363,6.3641;-5.4652,.2482,7.4797;-5.2303,-.4336,6.6417;-5.4237,-.3583,8.4027;-4.4077,1.354,7.542;-4.451,2.3103,6.762;-3.9317,1.4843,8.5469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724508748718</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">0.002293536545 0.000403093342 0.029963826274 0.008517168752</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">-0.007636625 -0.000454886 0.000173434 0.000247535 0.000405061 0.000441494 0.000742789 0.001169443 0.001277347 0.001299951 0.001607586 0.002378969 0.003077547 0.003455674 0.004160634 0.004864128 0.005191675 0.006220380 0.006626104 0.007412143 0.007768222 0.011388912 0.013691968 0.014075003 0.016983868 0.018386143 0.020525048 0.022754937 0.025213855 0.031271013 0.032954736 0.032978528 0.033947877 0.035335266 0.037450329 0.042299031 0.044872465 0.045733142 0.046741087 0.049068393 0.050718532 0.050906857 0.052384847 0.052523969 0.053980154 0.054817619 0.056813114 0.057861726 0.059348575 0.068849404 0.070969076 0.071212598 0.073015576 0.073275159 0.075256361 0.077192206 0.078438806 0.081821488 0.083229201 0.088421169 0.090471856 0.096247733 0.098287488 0.101148775 0.106892934 0.108837167 0.111878421 0.113130038 0.115267775 0.128186955 0.130954223 0.136493813 0.138012722 0.139618659 0.145581568 0.150617007 0.159643314 0.169168974 0.171932361 0.174244578 0.177867371 0.184433270 0.193374807 0.203157892 0.212212085 0.213560781 0.216597492 0.238098789 0.252122431 0.257376333 0.300197792 0.310951759 0.351713761 0.375910109 0.408644528 0.451175189 0.494324121 0.509046561 0.567985905 0.602845326 0.627782628 0.636240496 0.666879388 0.736853927 0.742723462 0.751857933 0.756732707 0.769459562 0.777561812 0.778404128 0.785903746 0.786553979 0.788639312 0.798880840 0.805779974 0.814314358 0.817747473 0.839975755 0.842130921 0.849118588 0.857850078 0.864546225 0.892317279 0.892648768 0.896676985 0.905941911 0.910452154 0.915463884 0.920286477 0.966698439 1.353977695 1.445328782</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="-0.95621904" y3="-1.53529663" z3="3.507965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.59204921" y3="-1.21106984" z3="4.49731105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.10585178" y3="-1.98504459" z3="2.9613932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.71839708" y3="-2.30884343" z3="3.69735835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.5506901" y3="-0.36002333" z3="2.73406165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.79038008" y3="-0.68752315" z3="1.70292731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.78003669" y3="0.43075535" z3="2.63067104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.81017067" y3="0.24724466" z3="3.36307382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.61362247" y3="-0.50954983" z3="3.37089209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14650596" y3="1.08088163" z3="2.71807862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64254479" y3="0.74228956" z3="4.79825636">
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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="-2.87438113" y3="-0.32944426" z3="5.87329254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.60586522" y3="-0.96112822" z3="8.31023607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96794758" y3="-0.49085666" z3="9.25068196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27282454" y3="-1.66310517" z3="8.62351789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41904149" y3="-2.36977329" z3="9.4679397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54181685" y3="-0.90773466" z3="8.97457892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.69673541" y3="-2.42223775" z3="7.42821893">
                           <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="a24" x3="0.51114579" y3="-3.30726497" z3="7.74504908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.79957022" y3="-3.85570224" z3="6.82911948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.22041336" y3="-4.07861481" z3="8.4849802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72862847" y3="-2.54634753" z3="8.26898326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51841837" y3="-2.06530864" z3="9.23934928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59694342" y3="-3.21569948" z3="8.40875821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02446516" y3="-1.74965583" z3="7.56280427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46528189" y3="-1.38768123" z3="5.55997317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55675646" y3="0.04909517" z3="7.19731737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87682901" y3="0.901397" z3="7.32537648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36698353" y3="1.68894437" z3="8.43128839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38371921" y3="1.12250669" z3="9.38230791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39188417" y3="2.0631336" z3="8.24300353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70887426" y3="2.56481607" z3="8.57081818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86464642" y3="0.82056037" z3="7.2769116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.57562721" y3="-0.00983359" z3="7.10241549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83923502" y3="1.42532424" z3="6.35360678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46108089" y3="0.24590952" z3="7.49189301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22113446" y3="-0.44815612" z3="6.66280667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4247045" y3="-0.3495647" z3="8.42456915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40353279" y3="1.35303717" z3="7.54746393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45004773" y3="2.30729287" z3="6.76399018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92629521" y3="1.48825453" z3="8.5517358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9562,-1.5353,3.508;-.592,-1.2111,4.4973;-.1059,-1.985,2.9614;-1.7184,-2.3088,3.6974;-1.5507,-.36,2.7341;-1.7904,-.6875,1.7029;-.78,.4308,2.6307;-2.8102,.2472,3.3631;-3.6136,-.5095,3.3709;-3.1465,1.0809,2.7181;-2.6425,.7423,4.7983;-3.3899,1.5305,5.0254;-1.655,1.2212,4.9423;-2.8744,-.3294,5.8733;-2.6059,-.9611,8.3102;-3.348,-1.731,8.0312;-2.9679,-.4909,9.2507;-1.2728,-1.6631,8.6235;-1.419,-2.3698,9.4679;-.5418,-.9077,8.9746;-.6967,-2.4222,7.4282;-.4218,-1.6912,6.6471;-1.4971,-3.0351,6.977;.5111,-3.3073,7.745;.7996,-3.8557,6.8291;.2204,-4.0786,8.485;1.7286,-2.5463,8.269;1.5184,-2.0653,9.2393;2.5969,-3.2157,8.4088;2.0245,-1.7497,7.5628;-3.4653,-1.3877,5.56;-2.5568,.0491,7.1973;-1.8768,.9014,7.3254;-7.367,1.6889,8.4313;-7.3837,1.1225,9.3823;-8.3919,2.0631,8.243;-6.7089,2.5648,8.5708;-6.8646,.8206,7.2769;-7.5756,-.0098,7.1024;-6.8392,1.4253,6.3536;-5.4611,.2459,7.4919;-5.2211,-.4482,6.6628;-5.4247,-.3496,8.4246;-4.4035,1.353,7.5475;-4.45,2.3073,6.764;-3.9263,1.4883,8.5517;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724507930821</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">0.001500804201 0.000306615326 0.038634107664 0.008542601869</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">-0.007637293 -0.000427949 0.000173215 0.000274278 0.000406333 0.000478562 0.000742860 0.001166760 0.001277366 0.001463135 0.001736082 0.002380853 0.003153497 0.003471373 0.004178668 0.004874593 0.005196873 0.006229301 0.006626380 0.007418524 0.007782091 0.011402093 0.013693561 0.014079760 0.016986030 0.018386378 0.020524535 0.022754793 0.025217186 0.031271336 0.032954654 0.032985472 0.033951829 0.035355015 0.037462201 0.042298813 0.044874701 0.045735857 0.046754045 0.049067688 0.050718329 0.050907320 0.052385178 0.052523334 0.053986170 0.054814246 0.056812255 0.057863205 0.059507318 0.068869473 0.070969312 0.071212580 0.073022033 0.073284370 0.075274813 0.077215700 0.078439123 0.081825592 0.083254370 0.088425336 0.090472911 0.096247830 0.098287431 0.101147866 0.106892659 0.108836108 0.111883486 0.113132168 0.115267703 0.128190794 0.130978354 0.136497860 0.138017625 0.139617788 0.145607088 0.150620496 0.159661532 0.169167958 0.171942097 0.174244268 0.177867987 0.184432647 0.193399758 0.203378343 0.212232050 0.213574614 0.216698599 0.238111126 0.252673602 0.257397035 0.300281478 0.310979191 0.351760493 0.375936495 0.408652099 0.451184218 0.494330999 0.509046369 0.567987401 0.602845677 0.627880969 0.636243667 0.666879459 0.736857313 0.742726077 0.751867979 0.756736817 0.769468713 0.777675414 0.778574581 0.785904343 0.786620041 0.788640898 0.798880938 0.805779915 0.814390839 0.817807680 0.839986413 0.842130245 0.849124085 0.857860064 0.864558514 0.892326106 0.892673157 0.896752508 0.905955926 0.910451196 0.915464329 0.920288253 0.966700723 1.354055689 1.445340778</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="-0.94357288" y3="-1.52417543" z3="3.51538212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.57796199" y3="-1.1928178" z3="4.50174903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.09250465" y3="-1.97233719" z3="2.96859926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.70090031" y3="-2.30074186" z3="3.71091641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54675171" y3="-0.35560219" z3="2.73799482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.78603334" y3="-0.68847367" z3="1.70850884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.78130126" y3="0.43956704" z3="2.63049396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.80913867" y3="0.24563559" z3="3.36721518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.60802075" y3="-0.5165287" z3="3.37784167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15126363" y3="1.07648243" z3="2.72124266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64305634" y3="0.74267766" z3="4.80197964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39233814" y3="1.52949133" z3="5.02834069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65669073" y3="1.22386977" z3="4.94668291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87386954" y3="-0.32925148" z3="5.87710609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.60613597" y3="-0.95924448" z3="8.31512827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.34967811" y3="-1.7282865" z3="8.03876336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96557138" y3="-0.48738391" z3="9.2554216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27400579" y3="-1.66321919" z3="8.62640282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41836112" y3="-2.36478279" z3="9.47553291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53902077" y3="-0.90804364" z3="8.96947284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.70632382" y3="-2.4314821" z3="7.43291803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43740054" y3="-1.70668433" z3="6.64375347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.50997135" y3="-3.04819706" z3="6.99263641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50386392" y3="-3.31401027" z3="7.74801433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.78083308" y3="-3.87692925" z3="6.83519725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.21941076" y3="-4.07498671" z3="8.50306823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72986975" y3="-2.5461786" z3="8.24690617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53228926" y3="-2.04834114" z3="9.21391294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5981629" y3="-3.21602658" z3="8.38625072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02074624" y3="-1.7602528" z3="7.52417016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46310115" y3="-1.388249" z3="5.56342739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55792422" y3="0.05002987" z3="7.20139468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87956849" y3="0.90374068" z3="7.32961097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3643598" y3="1.6919455" z3="8.4233624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37364743" y3="1.13164684" z3="9.37750692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38929285" y3="2.06197286" z3="8.23867988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70812142" y3="2.5715244" z3="8.55122941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86661394" y3="0.81635167" z3="7.27498374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.57703121" y3="-0.01630908" z3="7.10799594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84424089" y3="1.41601007" z3="6.34840037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46335827" y3="0.24400297" z3="7.49009505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22366181" y3="-0.4458558" z3="6.66072757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42811597" y3="-0.35344465" z3="8.41887578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40615353" y3="1.35127666" z3="7.54888871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45185562" y3="2.30642313" z3="6.76682706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93222531" y3="1.48564396" z3="8.55427957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9436,-1.5242,3.5154;-.578,-1.1928,4.5017;-.0925,-1.9723,2.9686;-1.7009,-2.3007,3.7109;-1.5468,-.3556,2.738;-1.786,-.6885,1.7085;-.7813,.4396,2.6305;-2.8091,.2456,3.3672;-3.608,-.5165,3.3778;-3.1513,1.0765,2.7212;-2.6431,.7427,4.802;-3.3923,1.5295,5.0283;-1.6567,1.2239,4.9467;-2.8739,-.3293,5.8771;-2.6061,-.9592,8.3151;-3.3497,-1.7283,8.0388;-2.9656,-.4874,9.2554;-1.274,-1.6632,8.6264;-1.4184,-2.3648,9.4755;-.539,-.908,8.9695;-.7063,-2.4315,7.4329;-.4374,-1.7067,6.6438;-1.51,-3.0482,6.9926;.5039,-3.314,7.748;.7808,-3.8769,6.8352;.2194,-4.075,8.5031;1.7299,-2.5462,8.2469;1.5323,-2.0483,9.2139;2.5982,-3.216,8.3863;2.0207,-1.7603,7.5242;-3.4631,-1.3882,5.5634;-2.5579,.05,7.2014;-1.8796,.9037,7.3296;-7.3644,1.6919,8.4234;-7.3736,1.1316,9.3775;-8.3893,2.062,8.2387;-6.7081,2.5715,8.5512;-6.8666,.8164,7.275;-7.577,-.0163,7.108;-6.8442,1.416,6.3484;-5.4634,.244,7.4901;-5.2237,-.4459,6.6607;-5.4281,-.3534,8.4189;-4.4062,1.3513,7.5489;-4.4519,2.3064,6.7668;-3.9322,1.4856,8.5543;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724500116464</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">0.001845414670 0.000415222883 0.027181742200 0.008528393400</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">-0.007637107 -0.000460737 0.000174915 0.000257291 0.000406452 0.000518517 0.000765977 0.001168251 0.001277437 0.001542292 0.001959715 0.002386078 0.003159651 0.003467479 0.004174669 0.004910609 0.005198941 0.006250076 0.006627171 0.007418475 0.007785267 0.011410095 0.013701964 0.014079874 0.016988471 0.018386492 0.020526066 0.022754558 0.025217923 0.031271290 0.032956483 0.032987349 0.033951765 0.035377331 0.037470215 0.042298994 0.044876202 0.045738225 0.046762118 0.049067319 0.050718340 0.050910379 0.052416560 0.052523439 0.053997806 0.054831030 0.056811611 0.057869556 0.059600476 0.068889614 0.070969327 0.071220142 0.073042318 0.073321462 0.075281798 0.077222900 0.078439184 0.081825602 0.083255931 0.088432622 0.090473243 0.096248279 0.098293543 0.101167300 0.106892747 0.108836212 0.111907958 0.113143938 0.115267505 0.128199150 0.131038121 0.136498017 0.138024695 0.139622066 0.145661604 0.150640183 0.159734481 0.169168372 0.171959597 0.174244606 0.177868306 0.184432181 0.193459131 0.203402140 0.212266772 0.213655058 0.216910667 0.238112877 0.252833825 0.257396995 0.300427685 0.311062033 0.351806357 0.375943147 0.408686525 0.451204993 0.494334196 0.509047102 0.567987482 0.602845828 0.627965747 0.636243925 0.666879445 0.736866303 0.742728621 0.751867838 0.756741385 0.769470090 0.777762515 0.778870642 0.785967076 0.786620750 0.788644912 0.798880889 0.805780904 0.814391191 0.817853637 0.840011567 0.842129756 0.849172505 0.857890604 0.864704106 0.892338688 0.892728488 0.896918215 0.905963800 0.910451904 0.915466754 0.920303195 0.966702559 1.354068275 1.445344019</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="-0.92688383" y3="-1.51064436" z3="3.52840752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.56120114" y3="-1.16563606" z3="4.51081691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.07319641" y3="-1.95639758" z3="2.98383526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.67677955" y3="-2.29265383" z3="3.73403596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.54307587" y3="-0.35429859" z3="2.74144751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.78164677" y3="-0.69814318" z3="1.71496129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.78530536" y3="0.44775495" z3="2.6258742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.80981631" y3="0.23971957" z3="3.36880916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.60338062" y3="-0.52790833" z3="3.38124273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15784105" y3="1.06669387" z3="2.72099506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64681578" y3="0.74032023" z3="4.80272793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39912689" y3="1.52477207" z3="5.02730575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66240351" y3="1.22567026" z3="4.94771617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87459761" y3="-0.33107071" z3="5.87934285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.60558221" y3="-0.95741895" z3="8.31874309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35325772" y3="-1.72480038" z3="8.04750007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95939208" y3="-0.48189874" z3="9.25970356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27397089" y3="-1.66476082" z3="8.62597426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41531962" y3="-2.36005939" z3="9.48097522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5341955" y3="-0.90944263" z3="8.95914014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.71668966" y3="-2.44238875" z3="7.43342467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45842396" y3="-1.7237253" z3="6.63514104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.52327824" y3="-3.06535728" z3="7.00697729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49992315" y3="-3.31841302" z3="7.74247957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.77255221" y3="-3.88106226" z3="6.83083227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.22625058" y3="-4.07798965" z3="8.50050418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72491058" y3="-2.54572676" z3="8.22958315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53279166" y3="-2.0507435" z3="9.19605371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59847542" y3="-3.21001357" z3="8.3619213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00321265" y3="-1.75922336" z3="7.50562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46219834" y3="-1.39157416" z3="5.56731706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5583705" y3="0.05009502" z3="7.2031178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8806721" y3="0.9044432" z3="7.33011173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36571133" y3="1.69568257" z3="8.41781777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38601352" y3="1.13698024" z3="9.37289199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3874697" y3="2.0724174" z3="8.22682578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70319356" y3="2.56741893" z3="8.5488156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86529326" y3="0.81721173" z3="7.27215943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.57826481" y3="-0.01165418" z3="7.10431283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83640046" y3="1.41451572" z3="6.34481262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46372221" y3="0.24246623" z3="7.4951174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22048052" y3="-0.45700897" z3="6.6715861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43158157" y3="-0.34692261" z3="8.43183874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40620801" y3="1.35014291" z3="7.54953593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45318084" y3="2.30349083" z3="6.76504274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93114371" y3="1.48759741" z3="8.55449292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9269,-1.5106,3.5284;-.5612,-1.1656,4.5108;-.0732,-1.9564,2.9838;-1.6768,-2.2927,3.734;-1.5431,-.3543,2.7414;-1.7816,-.6981,1.715;-.7853,.4478,2.6259;-2.8098,.2397,3.3688;-3.6034,-.5279,3.3812;-3.1578,1.0667,2.721;-2.6468,.7403,4.8027;-3.3991,1.5248,5.0273;-1.6624,1.2257,4.9477;-2.8746,-.3311,5.8793;-2.6056,-.9574,8.3187;-3.3533,-1.7248,8.0475;-2.9594,-.4819,9.2597;-1.274,-1.6648,8.626;-1.4153,-2.3601,9.481;-.5342,-.9094,8.9591;-.7167,-2.4424,7.4334;-.4584,-1.7237,6.6351;-1.5233,-3.0654,7.007;.4999,-3.3184,7.7425;.7726,-3.8811,6.8308;.2263,-4.078,8.5005;1.7249,-2.5457,8.2296;1.5328,-2.0507,9.1961;2.5985,-3.21,8.3619;2.0032,-1.7592,7.5056;-3.4622,-1.3916,5.5673;-2.5584,.0501,7.2031;-1.8807,.9044,7.3301;-7.3657,1.6957,8.4178;-7.386,1.137,9.3729;-8.3875,2.0724,8.2268;-6.7032,2.5674,8.5488;-6.8653,.8172,7.2722;-7.5783,-.0117,7.1043;-6.8364,1.4145,6.3448;-5.4637,.2425,7.4951;-5.2205,-.457,6.6716;-5.4316,-.3469,8.4318;-4.4062,1.3501,7.5495;-4.4532,2.3035,6.765;-3.9311,1.4876,8.5545;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724493781626</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">0.001820693560 0.000403584137 0.040954176539 0.008506954805</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">-0.007648986 -0.000741160 0.000209235 0.000246290 0.000407017 0.000568414 0.000775169 0.001212490 0.001280726 0.001564188 0.002153635 0.002441991 0.003159534 0.003540092 0.004173727 0.004949991 0.005203624 0.006263537 0.006639672 0.007418802 0.007997658 0.011408482 0.013719223 0.014079996 0.016994721 0.018394053 0.020526824 0.022754262 0.025217868 0.031271303 0.032963788 0.032987606 0.033958411 0.035401990 0.037475969 0.042300617 0.044875912 0.045739812 0.046771433 0.049068067 0.050722592 0.050915969 0.052454454 0.052523504 0.053996891 0.054863142 0.056824564 0.057877290 0.059614579 0.068885727 0.070971196 0.071238151 0.073068287 0.073329390 0.075280783 0.077249188 0.078448279 0.081826383 0.083307262 0.088442006 0.090474947 0.096250848 0.098298935 0.101197586 0.106893459 0.108838421 0.111912370 0.113158890 0.115267447 0.128202114 0.131089603 0.136497986 0.138027818 0.139643442 0.145753425 0.150654232 0.159778764 0.169167500 0.171985865 0.174244808 0.177877514 0.184432819 0.193632229 0.203401681 0.212265626 0.213849801 0.216976629 0.238109456 0.252843077 0.257458528 0.300490207 0.311241231 0.351937310 0.376089577 0.408760224 0.451242506 0.494348136 0.509047491 0.567988823 0.602847112 0.628048813 0.636246223 0.666880356 0.736870433 0.742728695 0.751876695 0.756747138 0.769504900 0.777814484 0.779229158 0.786008140 0.786632722 0.788646445 0.798891538 0.805783674 0.814391333 0.817853003 0.840019973 0.842155267 0.849212244 0.857907470 0.864759560 0.892340943 0.892794006 0.897055919 0.906026920 0.910542342 0.915471269 0.920319709 0.966703286 1.354068103 1.445346778</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="-0.91587973" y3="-1.50285755" z3="3.53717497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.55629617" y3="-1.15427405" z3="4.51916796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.05804349" y3="-1.94587307" z3="2.99694286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66243146" y3="-2.28668526" z3="3.74138406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.53425455" y3="-0.35219022" z3="2.74667338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7667306" y3="-0.69888133" z3="1.72062928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.78032901" y3="0.45221656" z3="2.6325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.80588488" y3="0.23662911" z3="3.36885879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5958982" y3="-0.5342743" z3="3.37920746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15528406" y3="1.0611467" z3="2.71927964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64984851" y3="0.73908638" z3="4.80282815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40581871" y3="1.52069616" z3="5.02498098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66802125" y3="1.22849497" z3="4.95053343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87680367" y3="-0.33209049" z3="5.87947601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.60785541" y3="-0.95892527" z3="8.31860064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.35655301" y3="-1.72494011" z3="8.04806252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96035252" y3="-0.48281461" z3="9.25922257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27782816" y3="-1.66869867" z3="8.62597683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4187508" y3="-2.35957218" z3="9.48416372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53565964" y3="-0.91414303" z3="8.95364748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.72565837" y3="-2.45432571" z3="7.43723975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47552997" y3="-1.74205995" z3="6.6309335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.53203436" y3="-3.08431031" z3="7.02196832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4954482" y3="-3.32380686" z3="7.74646312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.75805387" y3="-3.90223111" z3="6.83883611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2302611" y3="-4.07238384" z3="8.52126421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72648131" y3="-2.53942896" z3="8.20677412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54653715" y3="-2.02669852" z3="9.16975999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60207236" y3="-3.20105301" z3="8.33877261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99644511" y3="-1.76359685" z3="7.46466582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4641293" y3="-1.39244159" z3="5.56793126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56008685" y3="0.04894632" z3="7.20323745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87995676" y3="0.90116775" z3="7.32969722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3710195" y3="1.69923029" z3="8.41749354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39092333" y3="1.14295885" z3="9.37400773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39562464" y3="2.07042196" z3="8.22039218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71413472" y3="2.57787831" z3="8.54996868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86430281" y3="0.81881399" z3="7.27456287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.57513075" y3="-0.0130935" z3="7.1051308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83507477" y3="1.41472497" z3="6.34600218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4625748" y3="0.24500492" z3="7.49896378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22189494" y3="-0.45092586" z3="6.67446929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43173783" y3="-0.34637732" z3="8.43227306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.4030246" y3="1.35026483" z3="7.55252338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45025009" y3="2.30422698" z3="6.76832129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92765568" y3="1.48750073" z3="8.55692525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.9159,-1.5029,3.5372;-.5563,-1.1543,4.5192;-.058,-1.9459,2.9969;-1.6624,-2.2867,3.7414;-1.5343,-.3522,2.7467;-1.7667,-.6989,1.7206;-.7803,.4522,2.6325;-2.8059,.2366,3.3689;-3.5959,-.5343,3.3792;-3.1553,1.0611,2.7193;-2.6498,.7391,4.8028;-3.4058,1.5207,5.025;-1.668,1.2285,4.9505;-2.8768,-.3321,5.8795;-2.6079,-.9589,8.3186;-3.3566,-1.7249,8.0481;-2.9604,-.4828,9.2592;-1.2778,-1.6687,8.626;-1.4188,-2.3596,9.4842;-.5357,-.9141,8.9536;-.7257,-2.4543,7.4372;-.4755,-1.7421,6.6309;-1.532,-3.0843,7.022;.4954,-3.3238,7.7465;.7581,-3.9022,6.8388;.2303,-4.0724,8.5213;1.7265,-2.5394,8.2068;1.5465,-2.0267,9.1698;2.6021,-3.2011,8.3388;1.9964,-1.7636,7.4647;-3.4641,-1.3924,5.5679;-2.5601,.0489,7.2032;-1.88,.9012,7.3297;-7.371,1.6992,8.4175;-7.3909,1.143,9.374;-8.3956,2.0704,8.2204;-6.7141,2.5779,8.55;-6.8643,.8188,7.2746;-7.5751,-.0131,7.1051;-6.8351,1.4147,6.346;-5.4626,.245,7.499;-5.2219,-.4509,6.6745;-5.4317,-.3464,8.4323;-4.403,1.3503,7.5525;-4.4503,2.3042,6.7683;-3.9277,1.4875,8.5569;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724486865821</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">0.001649445950 0.000493479734 0.024320815947 0.008521525210</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">-0.007755313 -0.000760519 0.000191198 0.000289705 0.000415174 0.000559454 0.000777933 0.001268423 0.001325540 0.001612718 0.002135869 0.002479297 0.003163103 0.003654617 0.004173441 0.004965635 0.005254357 0.006276489 0.006652939 0.007418528 0.008419131 0.011445429 0.013764817 0.014080174 0.017015367 0.018410978 0.020528985 0.022754253 0.025218148 0.031271802 0.032977870 0.032988228 0.033972726 0.035418822 0.037478832 0.042303006 0.044875959 0.045740896 0.046769385 0.049067034 0.050725312 0.050919017 0.052488341 0.052539192 0.053997014 0.054872268 0.056839580 0.057931810 0.059620784 0.068883362 0.070972882 0.071294111 0.073068324 0.073326232 0.075285031 0.077270645 0.078498860 0.081826630 0.083374864 0.088440898 0.090476426 0.096251934 0.098298338 0.101217463 0.106897337 0.108837674 0.111921561 0.113188614 0.115268761 0.128209207 0.131107163 0.136498028 0.138031518 0.139646979 0.145868715 0.150673101 0.159775854 0.169168016 0.172027803 0.174245420 0.177920049 0.184433710 0.193882789 0.203406957 0.212254923 0.214187379 0.217127575 0.238246306 0.252845918 0.257595023 0.300604964 0.311517626 0.352124382 0.376423437 0.408878857 0.451309737 0.494409551 0.509048320 0.567991729 0.602848105 0.628125899 0.636253298 0.666880715 0.736870905 0.742740495 0.751876679 0.756749330 0.769517963 0.777814515 0.779316523 0.786066853 0.786635210 0.788662054 0.798894811 0.805783674 0.814415263 0.817852781 0.840184926 0.842172898 0.849322656 0.857993082 0.865009118 0.892375419 0.892793647 0.897157670 0.906042587 0.910642528 0.915479198 0.920418145 0.966703662 1.354120147 1.445347459</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="-0.89903834" y3="-1.4920724" z3="3.54907779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.53953998" y3="-1.13193507" z3="4.52858927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.0387355" y3="-1.93329397" z3="3.01123785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64024272" y3="-2.2810292" z3="3.76142137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.52638567" y3="-0.35073131" z3="2.74935695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.75680011" y3="-0.70625529" z3="1.72505577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7779366" y3="0.45944134" z3="2.62963089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.80243796" y3="0.23264007" z3="3.36793797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5885277" y3="-0.54258704" z3="3.37792511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15481122" y3="1.05458948" z3="2.71628281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65196318" y3="0.73684139" z3="4.80195603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41089068" y3="1.51623803" z3="5.02222128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67226666" y3="1.22959851" z3="4.95270727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87964555" y3="-0.33426398" z3="5.87843458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.61305955" y3="-0.959796" z3="8.31891978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36300065" y3="-1.72560187" z3="8.05020543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9636783" y3="-0.48256476" z3="9.25992164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28254639" y3="-1.66967642" z3="8.62498808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42047665" y3="-2.35268515" z3="9.4908158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53702292" y3="-0.912688" z3="8.9418647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.73781411" y3="-2.46691852" z3="7.43931406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49985079" y3="-1.76282504" z3="6.62144949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.54541051" y3="-3.10735698" z3="7.0401155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49191008" y3="-3.32588715" z3="7.74540406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.75196545" y3="-3.90700482" z3="6.84146317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23869234" y3="-4.07055701" z3="8.52560589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.72021869" y3="-2.53283493" z3="8.19098457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54339737" y3="-2.0180824" z3="9.1502347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60114912" y3="-3.18797573" z3="8.32020843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97859102" y3="-1.76003487" z3="7.44456872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46538215" y3="-1.3953099" z3="5.5664672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56667771" y3="0.04838414" z3="7.20344678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88552926" y3="0.90010533" z3="7.33001978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36175252" y3="1.70147754" z3="8.42050638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37552536" y3="1.14407346" z3="9.3758551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38397957" y3="2.07586759" z3="8.23524746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70082385" y3="2.57679625" z3="8.54631855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86644221" y3="0.82113815" z3="7.27551617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.58052701" y3="-0.0083043" z3="7.11055308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83922016" y3="1.41741197" z3="6.34727503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46594479" y3="0.24341888" z3="7.49602688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22730439" y3="-0.45633234" z3="6.67224137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43454047" y3="-0.34631634" z3="8.43195143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40311089" y3="1.34683278" z3="7.54877386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44929789" y3="2.30110794" z3="6.76446261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9317529" y3="1.48541418" z3="8.5553276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.899,-1.4921,3.5491;-.5395,-1.1319,4.5286;-.0387,-1.9333,3.0112;-1.6402,-2.281,3.7614;-1.5264,-.3507,2.7494;-1.7568,-.7063,1.7251;-.7779,.4594,2.6296;-2.8024,.2326,3.3679;-3.5885,-.5426,3.3779;-3.1548,1.0546,2.7163;-2.652,.7368,4.802;-3.4109,1.5162,5.0222;-1.6723,1.2296,4.9527;-2.8796,-.3343,5.8784;-2.6131,-.9598,8.3189;-3.363,-1.7256,8.0502;-2.9637,-.4826,9.2599;-1.2825,-1.6697,8.625;-1.4205,-2.3527,9.4908;-.537,-.9127,8.9419;-.7378,-2.4669,7.4393;-.4999,-1.7628,6.6214;-1.5454,-3.1074,7.0401;.4919,-3.3259,7.7454;.752,-3.907,6.8415;.2387,-4.0706,8.5256;1.7202,-2.5328,8.191;1.5434,-2.0181,9.1502;2.6011,-3.188,8.3202;1.9786,-1.76,7.4446;-3.4654,-1.3953,5.5665;-2.5667,.0484,7.2034;-1.8855,.9001,7.33;-7.3618,1.7015,8.4205;-7.3755,1.1441,9.3759;-8.384,2.0759,8.2352;-6.7008,2.5768,8.5463;-6.8664,.8211,7.2755;-7.5805,-.0083,7.1106;-6.8392,1.4174,6.3473;-5.4659,.2434,7.496;-5.2273,-.4563,6.6722;-5.4345,-.3463,8.432;-4.4031,1.3468,7.5488;-4.4493,2.3011,6.7645;-3.9318,1.4854,8.5553;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724491710541</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">0.001572257469 0.000416455970 0.034734901965 0.008503816249</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">-0.007946091 -0.000534271 0.000180886 0.000281627 0.000412898 0.000557317 0.000781609 0.001269195 0.001349630 0.001753581 0.002132772 0.002501015 0.003181402 0.003676404 0.004175443 0.004978659 0.005271213 0.006296429 0.006657927 0.007420763 0.008657409 0.011526169 0.013834514 0.014083883 0.017050811 0.018440996 0.020565306 0.022754192 0.025217988 0.031272099 0.032987819 0.033001676 0.033974065 0.035419455 0.037479481 0.042303785 0.044876692 0.045741184 0.046771139 0.049067798 0.050726081 0.050923957 0.052489452 0.052558502 0.053998207 0.054871984 0.056847990 0.057948038 0.059624345 0.068882435 0.070976883 0.071325600 0.073067616 0.073350211 0.075304787 0.077292639 0.078547207 0.081826532 0.083416092 0.088440851 0.090479993 0.096252661 0.098302018 0.101216530 0.106897712 0.108840184 0.111976267 0.113194751 0.115268550 0.128210714 0.131106411 0.136499060 0.138036497 0.139656810 0.145930620 0.150676233 0.159807036 0.169167665 0.172034249 0.174258662 0.177957992 0.184439748 0.194224704 0.203408449 0.212305611 0.214320169 0.217109855 0.238226659 0.252887301 0.257717716 0.300607458 0.311685785 0.352316878 0.376777368 0.409013416 0.451396550 0.494482400 0.509048232 0.567998643 0.602874322 0.628223276 0.636253509 0.666882256 0.736871218 0.742740382 0.751890968 0.756749499 0.769585748 0.777816071 0.779328319 0.786070288 0.786636819 0.788663868 0.798903353 0.805784646 0.814445067 0.817854714 0.840474723 0.842202177 0.849343296 0.858009847 0.865007818 0.892506653 0.892945206 0.897166752 0.906192638 0.910666599 0.915501040 0.920428059 0.966704128 1.354133007 1.445350767</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="-0.88503714" y3="-1.4843057" z3="3.55666948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.52981414" y3="-1.12048017" z3="4.53533342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.02163918" y3="-1.9238542" z3="3.02248995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62358936" y3="-2.27435373" z3="3.76878569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.51504727" y3="-0.34873283" z3="2.75244172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.73947223" y3="-0.70782164" z3="1.72853257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.77067265" y3="0.46447949" z3="2.63378772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.79673872" y3="0.22868623" z3="3.3649368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.57895298" y3="-0.55058391" z3="3.37286032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15080794" y3="1.0482613" z3="2.71124373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65437106" y3="0.73429461" z3="4.79925387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41731557" y3="1.51081434" z3="5.01485696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67727911" y3="1.23115604" z3="4.95369052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88215947" y3="-0.33831476" z3="5.87498504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.61827665" y3="-0.96608853" z3="8.31531666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.36877658" y3="-1.73068544" z3="8.04507008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97096747" y3="-0.48726442" z3="9.25472259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28996798" y3="-1.67765007" z3="8.62575521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42866359" y3="-2.35849261" z3="9.49171502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54529567" y3="-0.92138955" z3="8.94172679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74520457" y3="-2.47726022" z3="7.44417804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51422915" y3="-1.77653111" z3="6.62384389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.54954637" y3="-3.12226123" z3="7.05078995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48946105" y3="-3.32851568" z3="7.75087588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.74260332" y3="-3.92324444" z3="6.8515999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2453262" y3="-4.06295671" z3="8.54536733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.71997601" y3="-2.52277691" z3="8.17281861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55175685" y3="-1.99131658" z3="9.12729348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60448025" y3="-3.17265296" z3="8.30361852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96855792" y3="-1.76049053" z3="7.40983382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4700873" y3="-1.39784855" z3="5.56106152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5650368" y3="0.0402377" z3="7.19899673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88535849" y3="0.89282942" z3="7.32752642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36024871" y3="1.70742047" z3="8.42980623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37825746" y3="1.15142659" z3="9.38750022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38242299" y3="2.08763773" z3="8.24032808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69439726" y3="2.5779771" z3="8.55605545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.86913328" y3="0.82378476" z3="7.28280307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.58614127" y3="-0.0030946" z3="7.11985656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84399227" y3="1.41992568" z3="6.35408593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46851889" y3="0.24407948" z3="7.49677039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23367343" y3="-0.45265678" z3="6.67020221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43285666" y3="-0.34781919" z3="8.43028097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40812604" y3="1.3492545" z3="7.54683234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45451361" y3="2.30114872" z3="6.76092558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.92954107" y3="1.48648507" z3="8.55046298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.885,-1.4843,3.5567;-.5298,-1.1205,4.5353;-.0216,-1.9239,3.0225;-1.6236,-2.2744,3.7688;-1.515,-.3487,2.7524;-1.7395,-.7078,1.7285;-.7707,.4645,2.6338;-2.7967,.2287,3.3649;-3.579,-.5506,3.3729;-3.1508,1.0483,2.7112;-2.6544,.7343,4.7993;-3.4173,1.5108,5.0149;-1.6773,1.2312,4.9537;-2.8822,-.3383,5.875;-2.6183,-.9661,8.3153;-3.3688,-1.7307,8.0451;-2.971,-.4873,9.2547;-1.29,-1.6777,8.6258;-1.4287,-2.3585,9.4917;-.5453,-.9214,8.9417;-.7452,-2.4773,7.4442;-.5142,-1.7765,6.6238;-1.5495,-3.1223,7.0508;.4895,-3.3285,7.7509;.7426,-3.9232,6.8516;.2453,-4.063,8.5454;1.72,-2.5228,8.1728;1.5518,-1.9913,9.1273;2.6045,-3.1727,8.3036;1.9686,-1.7605,7.4098;-3.4701,-1.3978,5.5611;-2.565,.0402,7.199;-1.8854,.8928,7.3275;-7.3602,1.7074,8.4298;-7.3783,1.1514,9.3875;-8.3824,2.0876,8.2403;-6.6944,2.578,8.5561;-6.8691,.8238,7.2828;-7.5861,-.0031,7.1199;-6.844,1.4199,6.3541;-5.4685,.2441,7.4968;-5.2337,-.4527,6.6702;-5.4329,-.3478,8.4303;-4.4081,1.3493,7.5468;-4.4545,2.3011,6.7609;-3.9295,1.4865,8.5505;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724488766129</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">0.001792832421 0.000434482839 0.027552006060 0.008511257840</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">-0.007958537 -0.000719923 0.000160909 0.000280432 0.000416145 0.000592359 0.000826929 0.001290161 0.001354852 0.001969956 0.002157487 0.002536986 0.003332727 0.003684301 0.004175153 0.004995077 0.005273203 0.006342952 0.006658843 0.007438803 0.008642548 0.011560102 0.013865589 0.014088000 0.017080542 0.018441255 0.020668041 0.022754996 0.025223603 0.031274355 0.032988138 0.033028018 0.033974163 0.035437128 0.037479417 0.042304401 0.044884054 0.045741388 0.046780408 0.049067462 0.050726055 0.050932221 0.052489882 0.052597667 0.053998960 0.054872200 0.056845458 0.057971925 0.059643605 0.068883669 0.070979009 0.071353891 0.073077796 0.073361109 0.075358714 0.077312699 0.078584770 0.081834359 0.083419194 0.088441043 0.090479667 0.096254476 0.098307701 0.101217432 0.106899088 0.108838980 0.112008650 0.113208863 0.115268456 0.128218791 0.131109931 0.136499303 0.138036033 0.139716456 0.145941901 0.150690704 0.159816871 0.169175431 0.172040766 0.174267814 0.177970232 0.184460213 0.194755298 0.203408573 0.212296106 0.214334201 0.217102748 0.238244448 0.252930244 0.257732107 0.300695996 0.311800203 0.352512191 0.376812261 0.409260964 0.451503316 0.494575142 0.509049159 0.568019733 0.602918971 0.628301041 0.636254349 0.666883451 0.736871913 0.742742089 0.751907413 0.756749325 0.769667206 0.777823439 0.779347105 0.786082512 0.786643771 0.788664653 0.798903378 0.805785241 0.814527134 0.817889688 0.840543270 0.842203418 0.849479623 0.858018908 0.865027664 0.892517634 0.893263860 0.897196888 0.906249404 0.910718323 0.915500499 0.920471931 0.966706752 1.354137803 1.445357617</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="-0.87291693" y3="-1.48106118" z3="3.56321261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.52156566" y3="-1.1137193" z3="4.54195554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.00672729" y3="-1.91938415" z3="3.03259596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6096947" y3="-2.27297041" z3="3.77510358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.50344291" y3="-0.348825" z3="2.75530385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7215778" y3="-0.70936185" z3="1.73075657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.76161849" y3="0.4668752" z3="2.63940849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.78972937" y3="0.22438012" z3="3.36192288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.56924824" y3="-0.55742308" z3="3.36706537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.14375957" y3="1.04196744" z3="2.7059242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65551907" y3="0.73197797" z3="4.79643285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42216668" y3="1.50598357" z3="5.00852501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68116952" y3="1.23292086" z3="4.95470875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8838823" y3="-0.33969036" z3="5.87276095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.62134405" y3="-0.96583378" z3="8.31363834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.37177431" y3="-1.73058492" z3="8.0431985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97449208" y3="-0.48668248" z3="9.25273883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29290129" y3="-1.67712495" z3="8.6251013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43036019" y3="-2.34883578" z3="9.50033569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.543429" y3="-0.91802906" z3="8.92942446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.75582197" y3="-2.49201764" z3="7.44697988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53775837" y3="-1.80176956" z3="6.61034048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56328001" y3="-3.14981323" z3="7.0726328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4879497" y3="-3.33094258" z3="7.75240541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.74014024" y3="-3.92883249" z3="6.85715518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25561097" y3="-4.06109041" z3="8.55272543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.71455012" y3="-2.51527396" z3="8.16078454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54851563" y3="-1.98303146" z3="9.11216467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60526429" y3="-3.15764696" z3="8.2882971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95125271" y3="-1.75535982" z3="7.3947537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4706342" y3="-1.39985415" z3="5.56001334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56839878" y3="0.04058526" z3="7.19699735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88613877" y3="0.89091916" z3="7.32491735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35899047" y3="1.70512213" z3="8.44219625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36366891" y3="1.14319084" z3="9.39413689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38468155" y3="2.07928825" z3="8.26600355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69772933" y3="2.58161251" z3="8.56834395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87356235" y3="0.83018026" z3="7.28759601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.58990898" y3="0.00165385" z3="7.12458935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8558086" y3="1.43109166" z3="6.36257691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47073461" y3="0.25049451" z3="7.48998336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23953354" y3="-0.43861274" z3="6.65681705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43136876" y3="-0.34927567" z3="8.41753822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40776254" y3="1.35189078" z3="7.54304963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45174179" y3="2.30496883" z3="6.75788166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93240949" y3="1.48839999" z3="8.54689444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.8729,-1.4811,3.5632;-.5216,-1.1137,4.542;-.0067,-1.9194,3.0326;-1.6097,-2.273,3.7751;-1.5034,-.3488,2.7553;-1.7216,-.7094,1.7308;-.7616,.4669,2.6394;-2.7897,.2244,3.3619;-3.5692,-.5574,3.3671;-3.1438,1.042,2.7059;-2.6555,.732,4.7964;-3.4222,1.506,5.0085;-1.6812,1.2329,4.9547;-2.8839,-.3397,5.8728;-2.6213,-.9658,8.3136;-3.3718,-1.7306,8.0432;-2.9745,-.4867,9.2527;-1.2929,-1.6771,8.6251;-1.4304,-2.3488,9.5003;-.5434,-.918,8.9294;-.7558,-2.492,7.447;-.5378,-1.8018,6.6103;-1.5633,-3.1498,7.0726;.4879,-3.3309,7.7524;.7401,-3.9288,6.8572;.2556,-4.0611,8.5527;1.7146,-2.5153,8.1608;1.5485,-1.983,9.1122;2.6053,-3.1576,8.2883;1.9513,-1.7554,7.3948;-3.4706,-1.3999,5.56;-2.5684,.0406,7.197;-1.8861,.8909,7.3249;-7.359,1.7051,8.4422;-7.3637,1.1432,9.3941;-8.3847,2.0793,8.266;-6.6977,2.5816,8.5683;-6.8736,.8302,7.2876;-7.5899,.0017,7.1246;-6.8558,1.4311,6.3626;-5.4707,.2505,7.49;-5.2395,-.4386,6.6568;-5.4314,-.3493,8.4175;-4.4078,1.3519,7.543;-4.4517,2.305,6.7579;-3.9324,1.4884,8.5469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724481891899</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">0.002385069547 0.000574012416 0.029272956477 0.008514355862</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">-0.008002116 -0.001156993 0.000153212 0.000296511 0.000418480 0.000604494 0.000814920 0.001352481 0.001387685 0.002077441 0.002161973 0.002669143 0.003600167 0.003809322 0.004187893 0.005033550 0.005274949 0.006480158 0.006713200 0.007551349 0.008709031 0.011567816 0.013866158 0.014091154 0.017081949 0.018445359 0.020749871 0.022755844 0.025224394 0.031304383 0.032988146 0.033063205 0.033980321 0.035500247 0.037483608 0.042311161 0.044894663 0.045742050 0.046778834 0.049076078 0.050731513 0.050941859 0.052492080 0.052638277 0.054006279 0.054873645 0.056849214 0.057983988 0.059648100 0.068908324 0.070979454 0.071352111 0.073085225 0.073360278 0.075427502 0.077357149 0.078609303 0.081848108 0.083424872 0.088442307 0.090480591 0.096254792 0.098308402 0.101223548 0.106898856 0.108837092 0.112009696 0.113217365 0.115271236 0.128223126 0.131136222 0.136499340 0.138037758 0.139822981 0.145945879 0.150701520 0.159817096 0.169178371 0.172039721 0.174277099 0.177978503 0.184605818 0.195667189 0.203411120 0.212284167 0.214368297 0.217205627 0.238248742 0.253055581 0.257733516 0.300776123 0.311832469 0.352650214 0.376854394 0.409709371 0.451622412 0.494591177 0.509049382 0.568042496 0.603073146 0.628303934 0.636259054 0.666884679 0.736894789 0.742750063 0.751981405 0.756750459 0.769858169 0.777832399 0.779415181 0.786214690 0.786696415 0.788677058 0.798905137 0.805793763 0.814693640 0.817888570 0.840553855 0.842204752 0.849568854 0.858032263 0.865033818 0.892517636 0.893506809 0.897231668 0.906496159 0.910956547 0.915503115 0.920476827 0.966720677 1.354209660 1.445357674</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="-0.85747826" y3="-1.47571776" z3="3.57342203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.50734181" y3="-1.09930572" z3="4.55042327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.01111696" y3="-1.91314683" z3="3.04592846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.59032409" y3="-2.27122732" z3="3.79054356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.49389707" y3="-0.35119058" z3="2.75651069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.71014014" y3="-0.7197441" z3="1.7335141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.75585746" y3="0.4684553" z3="2.63565144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.78344899" y3="0.21953012" z3="3.35844365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.56085266" y3="-0.56435695" z3="3.36296543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13784664" y3="1.03501333" z3="2.6998975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65446971" y3="0.72923307" z3="4.79258611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42282204" y3="1.50207671" z3="5.00157635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68163127" y3="1.2317985" z3="4.95347773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88505911" y3="-0.34168426" z3="5.8690663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.62960574" y3="-0.9669544" z3="8.31046251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.3814779" y3="-1.72996922" z3="8.03894116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98274544" y3="-0.4866517" z3="9.24914377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30328131" y3="-1.68146637" z3="8.62412268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44194866" y3="-2.35327088" z3="9.49655355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55559533" y3="-0.92521539" z3="8.9311529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.76382333" y3="-2.49420601" z3="7.45019437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54645715" y3="-1.80434281" z3="6.61953577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56538631" y3="-3.14999516" z3="7.07398205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48098526" y3="-3.33097899" z3="7.75637604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.72756996" y3="-3.94057631" z3="6.86536494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25344772" y3="-4.05195562" z3="8.56709941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.71038735" y3="-2.50796944" z3="8.14577107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55191597" y3="-1.96021981" z3="9.09280775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60228162" y3="-3.14807957" z3="8.27455491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94085206" y3="-1.75794453" z3="7.36548074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47151358" y3="-1.40200798" z3="5.55525662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57258351" y3="0.0393819" z3="7.19405383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89027563" y3="0.8896552" z3="7.3233311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35145913" y3="1.70170504" z3="8.45760636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34925576" y3="1.13343935" z3="9.4071826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37781577" y3="2.07850425" z3="8.2934592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68791487" y3="2.5748247" z3="8.58404597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.876028" y3="0.83479445" z3="7.29281518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59555292" y3="0.01028073" z3="7.12850988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.86186909" y3="1.44238925" z3="6.37160272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47343918" y3="0.25076803" z3="7.48357409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24729763" y3="-0.43808898" z3="6.64686173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42907746" y3="-0.35155782" z3="8.41116159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.40972816" y3="1.3522535" z3="7.5348557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45228627" y3="2.30384172" z3="6.74793894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9349383" y3="1.49033559" z3="8.54008248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.8575,-1.4757,3.5734;-.5073,-1.0993,4.5504;.0111,-1.9131,3.0459;-1.5903,-2.2712,3.7905;-1.4939,-.3512,2.7565;-1.7101,-.7197,1.7335;-.7559,.4685,2.6357;-2.7834,.2195,3.3584;-3.5609,-.5644,3.363;-3.1378,1.035,2.6999;-2.6545,.7292,4.7926;-3.4228,1.5021,5.0016;-1.6816,1.2318,4.9535;-2.8851,-.3417,5.8691;-2.6296,-.967,8.3105;-3.3815,-1.73,8.0389;-2.9827,-.4867,9.2491;-1.3033,-1.6815,8.6241;-1.4419,-2.3533,9.4966;-.5556,-.9252,8.9312;-.7638,-2.4942,7.4502;-.5465,-1.8043,6.6195;-1.5654,-3.15,7.074;.481,-3.331,7.7564;.7276,-3.9406,6.8654;.2534,-4.052,8.5671;1.7104,-2.508,8.1458;1.5519,-1.9602,9.0928;2.6023,-3.1481,8.2746;1.9409,-1.7579,7.3655;-3.4715,-1.402,5.5553;-2.5726,.0394,7.1941;-1.8903,.8897,7.3233;-7.3515,1.7017,8.4576;-7.3493,1.1334,9.4072;-8.3778,2.0785,8.2935;-6.6879,2.5748,8.584;-6.876,.8348,7.2928;-7.5956,.0103,7.1285;-6.8619,1.4424,6.3716;-5.4734,.2508,7.4836;-5.2473,-.4381,6.6469;-5.4291,-.3516,8.4112;-4.4097,1.3523,7.5349;-4.4523,2.3038,6.7479;-3.9349,1.4903,8.5401;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724479452139</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">0.002658861472 0.000611649256 0.023375481815 0.008515780534</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">-0.008107327 -0.001232665 0.000150222 0.000295022 0.000417977 0.000637578 0.000839045 0.001353270 0.001497986 0.002075855 0.002165234 0.002818268 0.003581516 0.004034237 0.004184224 0.005039427 0.005294815 0.006557148 0.006813666 0.007819558 0.008813707 0.011569588 0.013872046 0.014093069 0.017128216 0.018507594 0.020789801 0.022755932 0.025240567 0.031361879 0.032988443 0.033100891 0.033978434 0.035572778 0.037528902 0.042314070 0.044901854 0.045745933 0.046779450 0.049085873 0.050741643 0.050946423 0.052502317 0.052678639 0.054005624 0.054873902 0.056869964 0.058007273 0.059653237 0.068957184 0.070980088 0.071352885 0.073094277 0.073368950 0.075457506 0.077461112 0.078653879 0.081857163 0.083444313 0.088443287 0.090489152 0.096256780 0.098308503 0.101223973 0.106904736 0.108836661 0.112010345 0.113225002 0.115280568 0.128238401 0.131157057 0.136502940 0.138047180 0.139823736 0.145980701 0.150715774 0.159820049 0.169179529 0.172058273 0.174282660 0.177999880 0.184908354 0.196889379 0.203413555 0.212276393 0.214558741 0.217239654 0.238326643 0.253115114 0.257781401 0.300947542 0.311871200 0.352704211 0.377126035 0.410592202 0.451843669 0.494592186 0.509056428 0.568098510 0.603374071 0.628374190 0.636266941 0.666884980 0.736907508 0.742771848 0.752053328 0.756756361 0.770085032 0.777836373 0.779459578 0.786338088 0.786870327 0.788737526 0.798908939 0.805811425 0.814711650 0.818020922 0.840587454 0.842244264 0.849759314 0.858089085 0.865032256 0.892567147 0.893515855 0.897382800 0.906830364 0.911006263 0.915523203 0.920486231 0.966759790 1.354213786 1.445371245</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="-0.84750041" y3="-1.47363214" z3="3.57833065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.50392684" y3="-1.09818374" z3="4.55609858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.02429007" y3="-1.91051182" z3="3.05567279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.58065505" y3="-2.26772509" z3="3.7909319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47991698" y3="-0.35115137" z3="2.75934424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.68932456" y3="-0.71977961" z3="1.73601472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.74259691" y3="0.46794471" z3="2.64264477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.77390609" y3="0.21728357" z3="3.35409413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.54912665" y3="-0.5689993" z3="3.35697002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12769564" y3="1.0306834" z3="2.69265283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65294662" y3="0.72915877" z3="4.78813129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42421326" y3="1.50054067" z3="4.99164652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68191435" y3="1.23415576" z3="4.95290319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88632324" y3="-0.34214992" z3="5.86423713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63271695" y3="-0.96703512" z3="8.30696413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.38291959" y3="-1.73110766" z3="8.03460133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98950624" y3="-0.48571651" z3="9.24341924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30662592" y3="-1.67868201" z3="8.62515035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44478691" y3="-2.34345935" z3="9.50521826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55629547" y3="-0.91884305" z3="8.92308433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.77321906" y3="-2.5040451" z3="7.45367327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56855764" y3="-1.82419327" z3="6.60462001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57974738" y3="-3.17337064" z3="7.09680437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47826626" y3="-3.33083073" z3="7.75964555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.72142555" y3="-3.94661467" z3="6.87320618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25918766" y3="-4.04496445" z3="8.57863439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.70637072" y3="-2.50094561" z3="8.13464197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54935517" y3="-1.94713593" z3="9.07597761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60018491" y3="-3.1379043" z3="8.26587976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.93154948" y3="-1.75765884" z3="7.3485274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47475955" y3="-1.4008605" z3="5.54840284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5719855" y3="0.03649904" z3="7.18859931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89135242" y3="0.88802687" z3="7.31895796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34775438" y3="1.69836121" z3="8.47520254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34478961" y3="1.1243782" z3="9.42208971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37315458" y3="2.08202159" z3="8.31610144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67994032" y3="2.56722494" z3="8.60408809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88101404" y3="0.83653807" z3="7.30188836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60175394" y3="0.01273718" z3="7.13776628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87361863" y3="1.44978177" z3="6.38382298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47660796" y3="0.25210413" z3="7.47780752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25654292" y3="-0.42744739" z3="6.63367603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42410344" y3="-0.35843886" z3="8.397801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41604802" y3="1.35577618" z3="7.52880341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45913395" y3="2.30557644" z3="6.7408838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.93761761" y3="1.49305071" z3="8.53227604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.8475,-1.4736,3.5783;-.5039,-1.0982,4.5561;.0243,-1.9105,3.0557;-1.5807,-2.2677,3.7909;-1.4799,-.3512,2.7593;-1.6893,-.7198,1.736;-.7426,.4679,2.6426;-2.7739,.2173,3.3541;-3.5491,-.569,3.357;-3.1277,1.0307,2.6927;-2.6529,.7292,4.7881;-3.4242,1.5005,4.9916;-1.6819,1.2342,4.9529;-2.8863,-.3421,5.8642;-2.6327,-.967,8.307;-3.3829,-1.7311,8.0346;-2.9895,-.4857,9.2434;-1.3066,-1.6787,8.6252;-1.4448,-2.3435,9.5052;-.5563,-.9188,8.9231;-.7732,-2.504,7.4537;-.5686,-1.8242,6.6046;-1.5797,-3.1734,7.0968;.4783,-3.3308,7.7596;.7214,-3.9466,6.8732;.2592,-4.045,8.5786;1.7064,-2.5009,8.1346;1.5494,-1.9471,9.076;2.6002,-3.1379,8.2659;1.9315,-1.7577,7.3485;-3.4748,-1.4009,5.5484;-2.572,.0365,7.1886;-1.8914,.888,7.319;-7.3478,1.6984,8.4752;-7.3448,1.1244,9.4221;-8.3732,2.082,8.3161;-6.6799,2.5672,8.6041;-6.881,.8365,7.3019;-7.6018,.0127,7.1378;-6.8736,1.4498,6.3838;-5.4766,.2521,7.4778;-5.2565,-.4274,6.6337;-5.4241,-.3584,8.3978;-4.416,1.3558,7.5288;-4.4591,2.3056,6.7409;-3.9376,1.4931,8.5323;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724484299873</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">0.002305604733 0.000590847036 0.031979161484 0.008516252594</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">-0.008141046 -0.001066525 0.000149304 0.000301064 0.000418505 0.000644424 0.000892912 0.001353071 0.001555392 0.002077322 0.002171472 0.002854352 0.003599728 0.004109949 0.004190466 0.005039441 0.005338159 0.006568497 0.006861448 0.008007551 0.008806783 0.011570828 0.013874491 0.014093306 0.017348265 0.018655021 0.020823365 0.022755850 0.025328802 0.031395697 0.032989723 0.033126567 0.033991176 0.035600776 0.037679641 0.042313854 0.044906316 0.045757715 0.046781888 0.049086387 0.050747896 0.050948576 0.052506561 0.052708445 0.054006689 0.054878760 0.056896604 0.058007497 0.059656339 0.069051139 0.070984862 0.071357749 0.073092901 0.073399380 0.075455471 0.077546019 0.078679159 0.081855919 0.083446695 0.088457938 0.090498995 0.096266150 0.098312654 0.101227106 0.106911130 0.108836568 0.112013287 0.113226022 0.115289847 0.128249688 0.131158234 0.136515772 0.138078032 0.139855791 0.146049268 0.150716366 0.159822319 0.169181167 0.172113211 0.174292373 0.178004706 0.185145768 0.197417142 0.203416888 0.212324059 0.214831482 0.217249211 0.238676207 0.253134413 0.257845836 0.300961164 0.311883962 0.352703507 0.377263550 0.411274111 0.452043008 0.494636603 0.509093678 0.568127932 0.603740009 0.628499774 0.636305572 0.666904724 0.736912177 0.742829627 0.752092062 0.756756091 0.770212289 0.777838704 0.779464899 0.786428350 0.787121473 0.788867291 0.798918213 0.805826655 0.814711886 0.818551368 0.840608310 0.842297510 0.849846984 0.858241888 0.865133125 0.892615209 0.893541960 0.897481739 0.907116401 0.911022082 0.915569019 0.920485825 0.966799072 1.354230520 1.445372095</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="-0.83414039" y3="-1.46954564" z3="3.58812888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49322198" y3="-1.08409401" z3="4.56494894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.04057712" y3="-1.90615679" z3="3.07023885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.56436282" y3="-2.26746924" z3="3.80526413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47002689" y3="-0.35360057" z3="2.75971546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.67513348" y3="-0.72886795" z3="1.73718834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.73567487" y3="0.46934358" z3="2.64086942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.76792822" y3="0.21277766" z3="3.34797725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.54142024" y3="-0.57491513" z3="3.3482354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12050051" y3="1.02415085" z3="2.68355446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65462012" y3="0.72762093" z3="4.7817795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42930587" y3="1.49685835" z3="4.98192288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68605904" y3="1.23664661" z3="4.9499981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8888478" y3="-0.342202" z3="5.85906265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.638417" y3="-0.96517965" z3="8.30278275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39050711" y3="-1.72817723" z3="8.03128071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99376728" y3="-0.48162426" z3="9.23914485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31391313" y3="-1.68052794" z3="8.62287183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45328304" y3="-2.33982629" z3="9.5060543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56179296" y3="-0.92161131" z3="8.91691962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.7806401" y3="-2.51182686" z3="7.45744463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57603423" y3="-1.8349528" z3="6.61262534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58113341" y3="-3.18043104" z3="7.10102631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47326886" y3="-3.33450155" z3="7.76530911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.71369075" y3="-3.95764342" z3="6.88348146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26082107" y3="-4.04190067" z3="8.59108603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.70169741" y3="-2.49753827" z3="8.12433171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55114765" y3="-1.93358458" z3="9.06177867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59945927" y3="-3.12921226" z3="8.25534191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91792782" y3="-1.76171276" z3="7.32738526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47558261" y3="-1.40168297" z3="5.54472856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57747834" y3="0.0388992" z3="7.18436634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89335839" y3="0.88744277" z3="7.31388661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34352667" y3="1.69196018" z3="8.49358579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3294156" y3="1.10762784" z3="9.43250512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37198718" y3="2.07271915" z3="8.3480806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67793119" y3="2.56368861" z3="8.6265358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88466186" y3="0.84300991" z3="7.3084436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60591846" y3="0.01967399" z3="7.14278316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88571332" y3="1.46479286" z3="6.39661468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47854614" y3="0.25736706" z3="7.46861359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26382674" y3="-0.41543404" z3="6.61712281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.420656" y3="-0.36097405" z3="8.38359591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41478142" y3="1.35706543" z3="7.52089786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45660671" y3="2.30770911" z3="6.73275523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94183762" y3="1.49629539" z3="8.52562383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.8341,-1.4695,3.5881;-.4932,-1.0841,4.5649;.0406,-1.9062,3.0702;-1.5644,-2.2675,3.8053;-1.47,-.3536,2.7597;-1.6751,-.7289,1.7372;-.7357,.4693,2.6409;-2.7679,.2128,3.348;-3.5414,-.5749,3.3482;-3.1205,1.0242,2.6836;-2.6546,.7276,4.7818;-3.4293,1.4969,4.9819;-1.6861,1.2366,4.95;-2.8888,-.3422,5.8591;-2.6384,-.9652,8.3028;-3.3905,-1.7282,8.0313;-2.9938,-.4816,9.2391;-1.3139,-1.6805,8.6229;-1.4533,-2.3398,9.5061;-.5618,-.9216,8.9169;-.7806,-2.5118,7.4574;-.576,-1.835,6.6126;-1.5811,-3.1804,7.101;.4733,-3.3345,7.7653;.7137,-3.9576,6.8835;.2608,-4.0419,8.5911;1.7017,-2.4975,8.1243;1.5511,-1.9336,9.0618;2.5995,-3.1292,8.2553;1.9179,-1.7617,7.3274;-3.4756,-1.4017,5.5447;-2.5775,.0389,7.1844;-1.8934,.8874,7.3139;-7.3435,1.692,8.4936;-7.3294,1.1076,9.4325;-8.372,2.0727,8.3481;-6.6779,2.5637,8.6265;-6.8847,.843,7.3084;-7.6059,.0197,7.1428;-6.8857,1.4648,6.3966;-5.4785,.2574,7.4686;-5.2638,-.4154,6.6171;-5.4207,-.361,8.3836;-4.4148,1.3571,7.5209;-4.4566,2.3077,6.7328;-3.9418,1.4963,8.5256;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724487793326</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">0.001967040790 0.000518664960 0.028372649674 0.008506236694</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">-0.008138841 -0.000940580 0.000154827 0.000305961 0.000420013 0.000661797 0.000903264 0.001353578 0.001601861 0.002084873 0.002174583 0.002854140 0.003603803 0.004104702 0.004200681 0.005039634 0.005359304 0.006568747 0.006864053 0.008057927 0.008845737 0.011577417 0.013888192 0.014094422 0.017577327 0.018841980 0.020911060 0.022755849 0.025481261 0.031419954 0.032992787 0.033144719 0.034010774 0.035608615 0.038000791 0.042317752 0.044907951 0.045780724 0.046786644 0.049089657 0.050749290 0.050948800 0.052506290 0.052726468 0.054010717 0.054880102 0.056923549 0.058005470 0.059657644 0.069112636 0.070993898 0.071358304 0.073091731 0.073428770 0.075476868 0.077593500 0.078695471 0.081856586 0.083448465 0.088494621 0.090514807 0.096272752 0.098318545 0.101242208 0.106911447 0.108845922 0.112014593 0.113226566 0.115295207 0.128258843 0.131159187 0.136518935 0.138132012 0.139896835 0.146141625 0.150721374 0.159823690 0.169184784 0.172170095 0.174305757 0.178005334 0.185259131 0.197521883 0.203435139 0.212374362 0.214992052 0.217264972 0.238824192 0.253148891 0.257882596 0.300960048 0.311903783 0.352713738 0.377262236 0.411726517 0.452284524 0.494704781 0.509244002 0.568130841 0.604043762 0.628553558 0.636373833 0.666998183 0.736993392 0.743004606 0.752103261 0.756757696 0.770233182 0.777847933 0.779485954 0.786452059 0.787369031 0.789014383 0.798939388 0.805837541 0.814712124 0.819008592 0.840617835 0.842341937 0.849931410 0.858328875 0.865221311 0.892686071 0.893544814 0.897563644 0.907237975 0.911072828 0.915598551 0.920489964 0.966820752 1.354383305 1.445372845</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="-0.8242897" y3="-1.46477832" z3="3.59321726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48844514" y3="-1.07874326" z3="4.56977965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.05342591" y3="-1.89999478" z3="3.07920569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.55341549" y3="-2.26255578" z3="3.8082572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45959686" y3="-0.35287775" z3="2.76111797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.66046341" y3="-0.73088405" z3="1.73928602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.72700419" y3="0.47079729" z3="2.6424361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.76093263" y3="0.2110044" z3="3.34396903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5325437" y3="-0.57875509" z3="3.342973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.11324221" y3="1.02084934" z3="2.67747024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65295813" y3="0.72671705" z3="4.777429">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6858274" y3="1.23664858" z3="4.94786402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88884963" y3="-0.34316588" z3="5.85435878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00135492" y3="-0.48008879" z3="9.23368043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31888093" y3="-1.67666137" z3="8.62286484">
                           <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="-0.56729533" y3="-0.91719179" z3="8.91326189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78935614" y3="-2.51680943" z3="7.46181951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59478592" y3="-1.85087438" z3="6.59980108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.46759396" y3="-3.3336673" z3="7.77234328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.70138046" y3="-3.97183302" z3="6.89730163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25929578" y3="-4.02871822" z3="8.61165446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69841943" y3="-2.49190602" z3="8.11274317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a29" x3="2.59474445" y3="-3.12425826" z3="8.24847871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91312111" y3="-1.76725519" z3="7.30613308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4748426" y3="-1.40297012" z3="5.53842605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57924766" y3="0.03836286" z3="7.17953606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89690074" y3="0.88852376" z3="7.31013207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33742943" y3="1.68346563" z3="8.51020884">
                           <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="a36" x3="-8.36588157" y3="2.06699671" z3="8.37645325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66975169" y3="2.55171639" z3="8.64795974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88672251" y3="0.84652373" z3="7.31341338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6104086" y3="0.02719288" z3="7.14251171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88997577" y3="1.47741037" z3="6.40759199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48044315" y3="0.25785201" z3="7.46154119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27104018" y3="-0.41247646" z3="6.60599929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41613841" y3="-0.36410393" z3="8.37437731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41795173" y3="1.35944637" z3="7.51259231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45870285" y3="2.30826302" z3="6.72328802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9430005" y3="1.4988218" z3="8.51802205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.8243,-1.4648,3.5932;-.4884,-1.0787,4.5698;.0534,-1.9,3.0792;-1.5534,-2.2626,3.8083;-1.4596,-.3529,2.7611;-1.6605,-.7309,1.7393;-.727,.4708,2.6424;-2.7609,.211,3.344;-3.5325,-.5788,3.343;-3.1132,1.0208,2.6775;-2.653,.7267,4.7774;-3.4288,1.4948,4.9744;-1.6858,1.2366,4.9479;-2.8888,-.3432,5.8544;-2.6432,-.9637,8.2991;-3.3938,-1.7272,8.0265;-3.0014,-.4801,9.2337;-1.3189,-1.6767,8.6229;-1.4578,-2.3321,9.5083;-.5673,-.9172,8.9133;-.7894,-2.5168,7.4618;-.5948,-1.8509,6.5998;-1.5949,-3.1963,7.1231;.4676,-3.3337,7.7723;.7014,-3.9718,6.8973;.2593,-4.0287,8.6117;1.6984,-2.4919,8.1127;1.5518,-1.9147,9.043;2.5947,-3.1243,8.2485;1.9131,-1.7673,7.3061;-3.4748,-1.403,5.5384;-2.5792,.0384,7.1795;-1.8969,.8885,7.3101;-7.3374,1.6835,8.5102;-7.3176,1.0897,9.444;-8.3659,2.067,8.3765;-6.6698,2.5517,8.648;-6.8867,.8465,7.3134;-7.6104,.0272,7.1425;-6.89,1.4774,6.4076;-5.4804,.2579,7.4615;-5.271,-.4125,6.606;-5.4161,-.3641,8.3744;-4.418,1.3594,7.5126;-4.4587,2.3083,6.7233;-3.943,1.4988,8.518;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724482811218</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">0.002196816842 0.000619564013 0.024485465566 0.008516663512</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">-0.008179628 -0.001157667 0.000154870 0.000317365 0.000428702 0.000693864 0.000909915 0.001357866 0.001613473 0.002100990 0.002176229 0.002862806 0.003605832 0.004149426 0.004199140 0.005039450 0.005356915 0.006572251 0.006874295 0.008054584 0.008905902 0.011613029 0.013932195 0.014096470 0.017691735 0.018987721 0.021145750 0.022758017 0.025649687 0.031453817 0.032998130 0.033187675 0.034017684 0.035613059 0.038562343 0.042328294 0.044908212 0.045810794 0.046790688 0.049100470 0.050748979 0.050949469 0.052514869 0.052725922 0.054017968 0.054880742 0.056936648 0.058009754 0.059657718 0.069152137 0.071006159 0.071359594 0.073091245 0.073425609 0.075493477 0.077598854 0.078693621 0.081860504 0.083453886 0.088563986 0.090535641 0.096272950 0.098328175 0.101251427 0.106911974 0.108854930 0.112014878 0.113227108 0.115296542 0.128261980 0.131168908 0.136522891 0.138244227 0.139910921 0.146180226 0.150723854 0.159823843 0.169217142 0.172259523 0.174343838 0.178005642 0.185319846 0.197517707 0.203436307 0.212531958 0.215120636 0.217265419 0.239119651 0.253163853 0.257914350 0.300998020 0.311903528 0.352749768 0.377288891 0.411876599 0.452507789 0.494751648 0.509500910 0.568138307 0.604265890 0.628565037 0.636495938 0.667155393 0.737092029 0.743298694 0.752118301 0.756761447 0.770234204 0.777867775 0.779562975 0.786467765 0.787726117 0.789319667 0.798971175 0.805847036 0.814817572 0.819262462 0.840633794 0.842358895 0.849951092 0.858426909 0.865583252 0.892732332 0.893549028 0.897576181 0.907274178 0.911101940 0.915603416 0.920492473 0.966827206 1.354471822 1.445373058</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="-0.81086953" y3="-1.4602896" z3="3.60184498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4806145" y3="-1.06650294" z3="4.57855266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.07086222" y3="-1.89427212" z3="3.09358708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53749796" y3="-2.26095022" z3="3.8178441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.44768417" y3="-0.35398453" z3="2.76242867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.64205768" y3="-0.73631654" z3="1.74074743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.718155" y3="0.47275894" z3="2.64487128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.75407946" y3="0.20620172" z3="3.33804585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52253933" y3="-0.5867135" z3="3.33549727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10692567" y3="1.0131516" z3="2.66811209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65477184" y3="0.72602158" z3="4.77116733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43622472" y3="1.49079041" z3="4.96262705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69094552" y3="1.24248672" z3="4.94503995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88987373" y3="-0.34334573" z3="5.84933714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64585481" y3="-0.96080659" z3="8.29609629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.39797317" y3="-1.724131" z3="8.02568711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00366265" y3="-0.47268288" z3="9.22921298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32312945" y3="-1.67544368" z3="8.62233736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45988906" y3="-2.31907885" z3="9.51903382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56619434" y3="-0.91236264" z3="8.89834718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79953496" y3="-2.52744987" z3="7.46642094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.60672242" y3="-1.86609061" z3="6.60718493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.6013395" y3="-3.2051604" z3="7.13120639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.46114924" y3="-3.33900053" z3="7.77655144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.69458281" y3="-3.97691866" z3="6.90602807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26113622" y3="-4.02970953" z3="8.61754426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.69063124" y3="-2.49147682" z3="8.10275399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54845392" y3="-1.90502505" z3="9.02693529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59086895" y3="-3.11832549" z3="8.23992174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89707638" y3="-1.77537764" z3="7.28534663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4756004" y3="-1.4032869" z3="5.53385592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57908479" y3="0.03838412" z3="7.1739533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89741766" y3="0.88899289" z3="7.30420787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33367583" y3="1.67688434" z3="8.52825233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.31177599" y3="1.0753542" z3="9.45710218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36188237" y3="2.06445034" z3="8.40093872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66371545" y3="2.54274409" z3="8.670601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89048668" y3="0.84899553" z3="7.32201468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61408093" y3="0.02882529" z3="7.15019314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.90206283" y3="1.48703742" z3="6.42100533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48230751" y3="0.2615835" z3="7.45407919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27890665" y3="-0.397647" z3="6.59055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41103041" y3="-0.3698222" z3="8.35790829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42136212" y3="1.36349633" z3="7.5061653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.462772" y3="2.31184048" z3="6.71642119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94602868" y3="1.50262824" z3="8.51032852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.8109,-1.4603,3.6018;-.4806,-1.0665,4.5786;.0709,-1.8943,3.0936;-1.5375,-2.261,3.8178;-1.4477,-.354,2.7624;-1.6421,-.7363,1.7407;-.7182,.4728,2.6449;-2.7541,.2062,3.338;-3.5225,-.5867,3.3355;-3.1069,1.0132,2.6681;-2.6548,.726,4.7712;-3.4362,1.4908,4.9626;-1.6909,1.2425,4.945;-2.8899,-.3433,5.8493;-2.6459,-.9608,8.2961;-3.398,-1.7241,8.0257;-3.0037,-.4727,9.2292;-1.3231,-1.6754,8.6223;-1.4599,-2.3191,9.519;-.5662,-.9124,8.8983;-.7995,-2.5274,7.4664;-.6067,-1.8661,6.6072;-1.6013,-3.2052,7.1312;.4611,-3.339,7.7766;.6946,-3.9769,6.906;.2611,-4.0297,8.6175;1.6906,-2.4915,8.1028;1.5485,-1.905,9.0269;2.5909,-3.1183,8.2399;1.8971,-1.7754,7.2853;-3.4756,-1.4033,5.5339;-2.5791,.0384,7.174;-1.8974,.889,7.3042;-7.3337,1.6769,8.5283;-7.3118,1.0754,9.4571;-8.3619,2.0645,8.4009;-6.6637,2.5427,8.6706;-6.8905,.849,7.322;-7.6141,.0288,7.1502;-6.9021,1.487,6.421;-5.4823,.2616,7.4541;-5.2789,-.3976,6.5906;-5.411,-.3698,8.3579;-4.4214,1.3635,7.5062;-4.4628,2.3118,6.7164;-3.946,1.5026,8.5103;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724472315411</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">0.003209376339 0.000722986437 0.024955062132 0.008515307887</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">-0.008225821 -0.001748219 0.000159668 0.000331744 0.000439624 0.000693362 0.000909704 0.001365282 0.001613143 0.002099926 0.002175526 0.002861558 0.003616622 0.004198715 0.004220470 0.005040358 0.005454854 0.006588563 0.006942644 0.008077053 0.008908182 0.011676374 0.013975691 0.014100136 0.017719316 0.019049805 0.021609133 0.022781081 0.025836016 0.031527903 0.033001782 0.033401918 0.034020703 0.035632390 0.039521584 0.042353702 0.044908262 0.045847981 0.046790651 0.049113064 0.050749981 0.050949455 0.052526575 0.052727736 0.054021342 0.054886673 0.056942849 0.058022764 0.059659501 0.069144424 0.071013365 0.071359286 0.073090243 0.073425633 0.075493930 0.077598111 0.078741283 0.081861132 0.083467029 0.088655060 0.090565650 0.096275255 0.098341793 0.101251892 0.106916130 0.108880259 0.112015172 0.113228902 0.115296349 0.128262028 0.131172327 0.136549562 0.138440497 0.139909961 0.146196656 0.150735166 0.159827221 0.169278457 0.172373704 0.174462973 0.178007303 0.185335601 0.197582552 0.203439662 0.212629934 0.215180721 0.217261625 0.239174188 0.253192525 0.257940570 0.301068615 0.311926596 0.352791575 0.377359460 0.411919326 0.452924684 0.494803929 0.510103684 0.568306959 0.604393157 0.628657852 0.636733780 0.667471933 0.737128619 0.743969434 0.752212469 0.756764999 0.770261147 0.777893741 0.779646196 0.786477513 0.788094485 0.790057507 0.799012823 0.805856341 0.815091831 0.819402416 0.840645258 0.842360108 0.850013746 0.858466501 0.865968216 0.892755887 0.893552863 0.897583011 0.907280114 0.911103063 0.915602922 0.920493503 0.966827420 1.354477158 1.445373121</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="-0.7982052" y3="-1.45325479" z3="3.61179494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47317392" y3="-1.05380968" z3="4.58757014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.08746423" y3="-1.88487344" z3="3.10846379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5210607" y3="-2.25715328" z3="3.82917731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.43824722" y3="-0.35436067" z3="2.76458119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.62817493" y3="-0.74305958" z3="1.74423211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.7123726" y3="0.47560161" z3="2.64428118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.74879579" y3="0.20288103" z3="3.33337908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51499205" y3="-0.59184218" z3="3.32889954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10072932" y3="1.00726086" z3="2.66024131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65702918" y3="0.72544498" z3="4.76575079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44120941" y3="1.48738632" z3="4.95460236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6960814" y3="1.24519767" z3="4.94209467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89186742" y3="-0.34263372" z3="5.84470809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64872317" y3="-0.95754415" z3="8.29192941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40074724" y3="-1.72069246" z3="8.02195579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00614452" y3="-0.46998081" z3="9.22488571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32595444" y3="-1.67246842" z3="8.6193929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46406487" y3="-2.31598473" z3="9.51188278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57100571" y3="-0.91423157" z3="8.89791592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80507973" y3="-2.53125983" z3="7.46938677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.62175064" y3="-1.8813463" z3="6.59279378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.61165634" y3="-3.22023521" z3="7.15242254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.45677423" y3="-3.33965223" z3="7.78212994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67947686" y3="-3.99990797" z3="6.91807125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2601758" y3="-4.01555535" z3="8.64144979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6898283" y3="-2.48858604" z3="8.08906865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55306331" y3="-1.8958188" z3="9.00924321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59085183" y3="-3.11437415" z3="8.22575804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89037885" y3="-1.77913219" z3="7.26772865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47449182" y3="-1.40412419" z3="5.53029573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58478409" y3="0.04225306" z3="7.17016099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90119678" y3="0.89133546" z3="7.29927325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32969476" y3="1.67062566" z3="8.54268969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.30158306" y3="1.06014806" z3="9.46499098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35896471" y3="2.05813826" z3="8.42589378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65953829" y3="2.53607418" z3="8.68950519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89336397" y3="0.85381724" z3="7.32668829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61827759" y3="0.03575378" z3="7.15311784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.91040236" y3="1.49910897" z3="6.43119962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48477946" y3="0.2643857" z3="7.44687702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28570194" y3="-0.39231823" z3="6.5788694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40991222" y3="-0.37121567" z3="8.34891099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42079268" y3="1.36345646" z3="7.49913135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46148009" y3="2.31255533" z3="6.70936996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.94995259" y3="1.50444723" z3="8.50512253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7982,-1.4533,3.6118;-.4732,-1.0538,4.5876;.0875,-1.8849,3.1085;-1.5211,-2.2572,3.8292;-1.4382,-.3544,2.7646;-1.6282,-.7431,1.7442;-.7124,.4756,2.6443;-2.7488,.2029,3.3334;-3.515,-.5918,3.3289;-3.1007,1.0073,2.6602;-2.657,.7254,4.7658;-3.4412,1.4874,4.9546;-1.6961,1.2452,4.9421;-2.8919,-.3426,5.8447;-2.6487,-.9575,8.2919;-3.4007,-1.7207,8.022;-3.0061,-.47,9.2249;-1.326,-1.6725,8.6194;-1.4641,-2.316,9.5119;-.571,-.9142,8.8979;-.8051,-2.5313,7.4694;-.6218,-1.8813,6.5928;-1.6117,-3.2202,7.1524;.4568,-3.3397,7.7821;.6795,-3.9999,6.9181;.2602,-4.0156,8.6414;1.6898,-2.4886,8.0891;1.5531,-1.8958,9.0092;2.5909,-3.1144,8.2258;1.8904,-1.7791,7.2677;-3.4745,-1.4041,5.5303;-2.5848,.0423,7.1702;-1.9012,.8913,7.2993;-7.3297,1.6706,8.5427;-7.3016,1.0601,9.465;-8.359,2.0581,8.4259;-6.6595,2.5361,8.6895;-6.8934,.8538,7.3267;-7.6183,.0358,7.1531;-6.9104,1.4991,6.4312;-5.4848,.2644,7.4469;-5.2857,-.3923,6.5789;-5.4099,-.3712,8.3489;-4.4208,1.3635,7.4991;-4.4615,2.3126,6.7094;-3.95,1.5044,8.5051;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724453519360</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">0.005350230660 0.000934941510 0.036683350543 0.008513494139</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">-0.008234643 -0.002596424 0.000166258 0.000338066 0.000438628 0.000693928 0.000923386 0.001364093 0.001664368 0.002150181 0.002194260 0.002884548 0.003616606 0.004198381 0.004231880 0.005041089 0.005544951 0.006609831 0.007018543 0.008176786 0.008968276 0.011720571 0.013972192 0.014100362 0.017718007 0.019091518 0.021921481 0.022872624 0.025966650 0.031572104 0.033004170 0.033978133 0.034251748 0.035718924 0.041085043 0.042443962 0.044908649 0.045877571 0.046795518 0.049131073 0.050752251 0.050949447 0.052531296 0.052736373 0.054021480 0.054896124 0.056938736 0.058046518 0.059658703 0.069150316 0.071012684 0.071365213 0.073089110 0.073431470 0.075498250 0.077602464 0.078848235 0.081863202 0.083473110 0.088738836 0.090595672 0.096297143 0.098369558 0.101254768 0.106924487 0.108903421 0.112015556 0.113228367 0.115296148 0.128264136 0.131172714 0.136594755 0.138683830 0.139910046 0.146213567 0.150737368 0.159837127 0.169364631 0.172520698 0.174691900 0.178007793 0.185340665 0.197665877 0.203456132 0.212656312 0.215179549 0.217270426 0.239166020 0.253197722 0.257943101 0.301179264 0.312006800 0.352812844 0.377372440 0.411938168 0.453745160 0.494853341 0.511133972 0.569018401 0.604393800 0.628734792 0.637101088 0.667768791 0.737128301 0.744950846 0.752623495 0.756771564 0.770298108 0.777907407 0.779696429 0.786490326 0.788315994 0.792105854 0.799054451 0.805890409 0.815334423 0.819597228 0.840647690 0.842360554 0.850199501 0.858496839 0.866294297 0.892757880 0.893553876 0.897590308 0.907290410 0.911104417 0.915604202 0.920492783 0.966831604 1.354501571 1.445373690</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="-0.7875592" y3="-1.44668963" z3="3.61894603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4694371" y3="-1.04479664" z3="4.5953165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.10251223" y3="-1.87502477" z3="3.12058314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.50815501" y3="-2.25223395" z3="3.83351642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.42762601" y3="-0.35242495" z3="2.76791333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.61152383" y3="-0.74346055" z3="1.74803021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.70438617" y3="0.47912099" z3="2.64923243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.74271637" y3="0.20028165" z3="3.33065269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50557005" y3="-0.59803875" z3="3.32517545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09565398" y3="1.0022288" z3="2.6549843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65773126" y3="0.72470992" z3="4.76250916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44531873" y3="1.48403176" z3="4.94732019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69934605" y3="1.24831701" z3="4.94126094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89227653" y3="-0.34376762" z3="5.84144837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6523841" y3="-0.95647071" z3="8.28993191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40430432" y3="-1.71997102" z3="8.02076296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01050643" y3="-0.46652176" z3="9.22157667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3307844" y3="-1.67107925" z3="8.61928487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46535206" y3="-2.30073769" z3="9.52719423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5686105" y3="-0.90648886" z3="8.87927469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.817039" y3="-2.54480411" z3="7.47475427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.63720231" y3="-1.90226713" z3="6.59730259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.6202301" y3="-3.2339404" z3="7.16485033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44971647" y3="-3.34551464" z3="7.79019219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.6742558" y3="-4.00256248" z3="6.93343384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26172702" y3="-4.01563463" z3="8.6494426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.68374852" y3="-2.48736159" z3="8.07637184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55718933" y3="-1.86914101" z3="8.9870083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.58444844" y3="-3.11211061" z3="8.21845457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88072772" y3="-1.79583082" z3="7.2310453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47359176" y3="-1.40597481" z3="5.5257754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58543164" y3="0.04094747" z3="7.16632988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90498044" y3="0.89269932" z3="7.29636088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32568245" y3="1.66515417" z3="8.55407624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.29132851" y3="1.04761723" z3="9.47161682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35562675" y3="2.05307795" z3="8.44688992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6547332" y3="2.52927655" z3="8.70374098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89580371" y3="0.85743893" z3="7.32984922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62304125" y3="0.0427284" z3="7.15177089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.91310267" y3="1.50934621" z3="6.43928109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48778765" y3="0.26501533" z3="7.44250049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29273091" y3="-0.39010614" z3="6.57255385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41026012" y3="-0.37230497" z3="8.34287389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.4247594" y3="1.36528874" z3="7.49375823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46433062" y3="2.31269172" z3="6.70305971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95138975" y3="1.50574356" z3="8.49968044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7876,-1.4467,3.6189;-.4694,-1.0448,4.5953;.1025,-1.875,3.1206;-1.5082,-2.2522,3.8335;-1.4276,-.3524,2.7679;-1.6115,-.7435,1.748;-.7044,.4791,2.6492;-2.7427,.2003,3.3307;-3.5056,-.598,3.3252;-3.0957,1.0022,2.655;-2.6577,.7247,4.7625;-3.4453,1.484,4.9473;-1.6993,1.2483,4.9413;-2.8923,-.3438,5.8414;-2.6524,-.9565,8.2899;-3.4043,-1.72,8.0208;-3.0105,-.4665,9.2216;-1.3308,-1.6711,8.6193;-1.4654,-2.3007,9.5272;-.5686,-.9065,8.8793;-.817,-2.5448,7.4748;-.6372,-1.9023,6.5973;-1.6202,-3.2339,7.1649;.4497,-3.3455,7.7902;.6743,-4.0026,6.9334;.2617,-4.0156,8.6494;1.6837,-2.4874,8.0764;1.5572,-1.8691,8.987;2.5844,-3.1121,8.2185;1.8807,-1.7958,7.231;-3.4736,-1.406,5.5258;-2.5854,.0409,7.1663;-1.905,.8927,7.2964;-7.3257,1.6652,8.5541;-7.2913,1.0476,9.4716;-8.3556,2.0531,8.4469;-6.6547,2.5293,8.7037;-6.8958,.8574,7.3298;-7.623,.0427,7.1518;-6.9131,1.5093,6.4393;-5.4878,.265,7.4425;-5.2927,-.3901,6.5726;-5.4103,-.3723,8.3429;-4.4248,1.3653,7.4938;-4.4643,2.3127,6.7031;-3.9514,1.5057,8.4997;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724428553284</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">0.006446637175 0.001164289378 0.025787689718 0.008514018268</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">-0.008236426 -0.003678443 0.000163442 0.000337332 0.000445458 0.000741889 0.000941806 0.001386958 0.001698383 0.002176942 0.002398843 0.003037555 0.003614444 0.004203314 0.004232993 0.005047070 0.005540078 0.006619295 0.007018596 0.008256931 0.009048292 0.011716649 0.013982674 0.014100400 0.017718315 0.019131611 0.021942877 0.022952402 0.025998848 0.031567649 0.033017482 0.034000255 0.035375016 0.036509630 0.042244816 0.044181173 0.044908555 0.045970385 0.046814027 0.049189265 0.050754109 0.050949658 0.052530644 0.052734084 0.054027132 0.054897168 0.056948472 0.058037375 0.059660875 0.069169606 0.071019542 0.071408702 0.073088022 0.073427657 0.075501191 0.077615101 0.078870067 0.081862809 0.083473369 0.088776396 0.090608510 0.096347826 0.098418344 0.101272337 0.106930877 0.108909451 0.112017030 0.113264212 0.115296167 0.128285112 0.131193038 0.136628007 0.138781301 0.139910211 0.146276027 0.150739529 0.159839686 0.169433099 0.172633110 0.174928714 0.178008030 0.185342328 0.197663986 0.203457503 0.212686356 0.215286141 0.217261822 0.239372594 0.253218405 0.257954028 0.301168898 0.312016226 0.352819529 0.377376674 0.412036765 0.455212394 0.494921566 0.512586590 0.570962818 0.604801098 0.628733300 0.637317915 0.667935021 0.737138730 0.745691853 0.753831765 0.756794159 0.770315275 0.777912082 0.779697857 0.786508001 0.788390523 0.795198297 0.799087542 0.806027996 0.815357966 0.819718078 0.840649399 0.842376647 0.851010383 0.858496561 0.866281778 0.892766777 0.893583553 0.897682621 0.907306847 0.911105013 0.915605701 0.920528439 0.966835146 1.354572183 1.445376400</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="-0.77228848" y3="-1.43949081" z3="3.63000797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46085624" y3="-1.02988751" z3="4.6065542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12270367" y3="-1.8645197" z3="3.1375527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48862433" y3="-2.2499111" z3="3.84511895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.41631162" y3="-0.35216399" z3="2.77101824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.59340903" y3="-0.74854476" z3="1.75143139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69787653" y3="0.48442704" z3="2.65269444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.73722059" y3="0.19427812" z3="3.32677599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.49541627" y3="-0.60856842" z3="3.32014367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09242992" y3="0.99270545" z3="2.64789873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66118537" y3="0.72263288" z3="4.75813531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45434022" y3="1.47802648" z3="4.93780595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70661129" y3="1.2530681" z3="4.94024438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89411514" y3="-0.3453797" z3="5.83829922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65399767" y3="-0.95487126" z3="8.28832449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40698632" y3="-1.71870611" z3="8.02191719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01143543" y3="-0.46183268" z3="9.2188644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33158619" y3="-1.66854036" z3="8.61853818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46248472" y3="-2.29238403" z3="9.52762018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5719248" y3="-0.90471966" z3="8.87254413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.82435817" y3="-2.54972803" z3="7.47871856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65469817" y3="-1.91609214" z3="6.59103703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.63148552" y3="-3.24556317" z3="7.18470559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4463513" y3="-3.34555402" z3="7.78819438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65735218" y3="-4.02577785" z3="6.93635091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26654308" y3="-4.00176603" z3="8.66743351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.68023858" y3="-2.48452787" z3="8.05668946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55003562" y3="-1.87537537" z3="8.96122061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5843815" y3="-3.10467224" z3="8.19893765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86866114" y3="-1.79436871" z3="7.22080088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47421319" y3="-1.40837368" z3="5.52353923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58671087" y3="0.04039313" z3="7.16277592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90637777" y3="0.8920715" z3="7.29214185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32278431" y3="1.66178432" z3="8.56603835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28512911" y3="1.0393638" z3="9.48029971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35291021" y3="2.05139695" z3="8.46486383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65061963" y3="2.52448734" z3="8.71791138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89863408" y3="0.86069666" z3="7.33526956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62690313" y3="0.0467043" z3="7.15516893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.91962703" y3="1.51811845" z3="6.4486045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49019349" y3="0.26772773" z3="7.43793421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29944817" y3="-0.38061558" z3="6.56331945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40903765" y3="-0.37527901" z3="8.33269181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42713148" y3="1.36734438" z3="7.489344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46726608" y3="2.31443981" z3="6.69806855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95360766" y3="1.5080036" z3="8.49433865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7723,-1.4395,3.63;-.4609,-1.0299,4.6066;.1227,-1.8645,3.1376;-1.4886,-2.2499,3.8451;-1.4163,-.3522,2.771;-1.5934,-.7485,1.7514;-.6979,.4844,2.6527;-2.7372,.1943,3.3268;-3.4954,-.6086,3.3201;-3.0924,.9927,2.6479;-2.6612,.7226,4.7581;-3.4543,1.478,4.9378;-1.7066,1.2531,4.9402;-2.8941,-.3454,5.8383;-2.654,-.9549,8.2883;-3.407,-1.7187,8.0219;-3.0114,-.4618,9.2189;-1.3316,-1.6685,8.6185;-1.4625,-2.2924,9.5276;-.5719,-.9047,8.8725;-.8244,-2.5497,7.4787;-.6547,-1.9161,6.591;-1.6315,-3.2456,7.1847;.4464,-3.3456,7.7882;.6574,-4.0258,6.9364;.2665,-4.0018,8.6674;1.6802,-2.4845,8.0567;1.55,-1.8754,8.9612;2.5844,-3.1047,8.1989;1.8687,-1.7944,7.2208;-3.4742,-1.4084,5.5235;-2.5867,.0404,7.1628;-1.9064,.8921,7.2921;-7.3228,1.6618,8.566;-7.2851,1.0394,9.4803;-8.3529,2.0514,8.4649;-6.6506,2.5245,8.7179;-6.8986,.8607,7.3353;-7.6269,.0467,7.1552;-6.9196,1.5181,6.4486;-5.4902,.2677,7.4379;-5.2994,-.3806,6.5633;-5.409,-.3753,8.3327;-4.4271,1.3673,7.4893;-4.4673,2.3144,6.6981;-3.9536,1.508,8.4943;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724411523413</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">0.006534775702 0.001290274786 0.039553390685 0.008513218892</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">-0.008245065 -0.004269310 0.000169804 0.000355912 0.000448436 0.000734951 0.000943985 0.001389184 0.001697808 0.002177415 0.002403809 0.003162132 0.003637930 0.004202789 0.004232939 0.005047337 0.005551025 0.006620525 0.007019409 0.008290739 0.009044567 0.011725598 0.013982650 0.014105222 0.017759209 0.019149955 0.021957469 0.022963082 0.025996462 0.031628440 0.033071934 0.034003889 0.035598723 0.038696377 0.042340619 0.044897135 0.045698173 0.046781662 0.048045988 0.049524511 0.050753378 0.050950848 0.052531038 0.052752027 0.054034382 0.054896142 0.056966945 0.058040649 0.059664343 0.069161333 0.071038053 0.071435671 0.073096417 0.073431664 0.075501782 0.077630629 0.078873628 0.081861990 0.083476381 0.088773666 0.090607127 0.096383956 0.098501277 0.101313313 0.106931026 0.108910331 0.112018335 0.113411365 0.115298069 0.128366576 0.131222865 0.136668801 0.138773080 0.139910267 0.146355975 0.150740194 0.159842038 0.169485009 0.172774507 0.175038612 0.178009857 0.185342185 0.197698998 0.203461059 0.212774512 0.215483040 0.217249129 0.239535178 0.253258153 0.257996226 0.301171750 0.312017326 0.352860473 0.377416656 0.412378543 0.456661502 0.494994358 0.513810962 0.573648967 0.607915600 0.628765981 0.637317392 0.667931676 0.737139280 0.745784312 0.755446297 0.756885822 0.770314130 0.777912314 0.779705646 0.786513193 0.788415089 0.798113078 0.799248013 0.806531515 0.815360629 0.819762422 0.840649880 0.842377559 0.852462868 0.858498405 0.866518087 0.892782533 0.893616890 0.897908862 0.907398959 0.911106647 0.915604970 0.920575635 0.966835188 1.354573420 1.445376763</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="-0.75728907" y3="-1.43112047" z3="3.64135165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.45062454" y3="-1.01720649" z3="4.61688778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.14164926" y3="-1.85221003" z3="3.15300581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.4688983" y3="-2.24542619" z3="3.85730981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.40566053" y3="-0.35145398" z3="2.77603627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57681352" y3="-0.75304045" z3="1.75745046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.69244094" y3="0.48941323" z3="2.65639604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.73217306" y3="0.18862178" z3="3.32462318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.48598828" y3="-0.61802525" z3="3.31614337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.08850108" y3="0.98327814" z3="2.64215324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66526991" y3="0.72051323" z3="4.75503615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46215515" y3="1.47229752" z3="4.93109075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71438167" y3="1.25554125" z3="4.93978844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89710061" y3="-0.345912" z3="5.8365702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65638553" y3="-0.95191346" z3="8.28747134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40923606" y3="-1.71588855" z3="8.02229642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01250984" y3="-0.45877652" z3="9.21794485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33448526" y3="-1.66686636" z3="8.61698498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46421043" y3="-2.28740749" z3="9.52730461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57085555" y3="-0.90542339" z3="8.86621398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.83319332" y3="-2.557941" z3="7.48252175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.67208045" y3="-1.93494016" z3="6.58309474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.64123554" y3="-3.25971856" z3="7.20377618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.43883863" y3="-3.35111473" z3="7.79446601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65121731" y3="-4.02631898" z3="6.94843535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26453405" y3="-4.00293997" z3="8.66812188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67406745" y3="-2.48591251" z3="8.04440804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56155311" y3="-1.84875734" z3="8.94564335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.58182683" y3="-3.10167072" z3="8.18266029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85175843" y3="-1.80998988" z3="7.18124749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47485657" y3="-1.41026885" z3="5.52344533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59164376" y3="0.04300813" z3="7.16132154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90916914" y3="0.89316614" z3="7.28868652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32058329" y3="1.65967776" z3="8.57498997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28206003" y3="1.03296063" z3="9.48597464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35023519" y3="2.05127423" z3="8.47842609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6469176" y3="2.52073061" z3="8.72944466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90106274" y3="0.86388669" z3="7.33926718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62997067" y3="0.05032615" z3="7.1598954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.92717273" y3="1.52496494" z3="6.45543656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49215168" y3="0.27031599" z3="7.43314269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30458459" y3="-0.37479427" z3="6.55471069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4077989" y3="-0.37692276" z3="8.32529069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42671019" y3="1.36762709" z3="7.48533425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46607441" y3="2.31560537" z3="6.69439413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95693373" y3="1.5092077" z3="8.49169353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7573,-1.4311,3.6414;-.4506,-1.0172,4.6169;.1416,-1.8522,3.153;-1.4689,-2.2454,3.8573;-1.4057,-.3515,2.776;-1.5768,-.753,1.7575;-.6924,.4894,2.6564;-2.7322,.1886,3.3246;-3.486,-.618,3.3161;-3.0885,.9833,2.6422;-2.6653,.7205,4.755;-3.4622,1.4723,4.9311;-1.7144,1.2555,4.9398;-2.8971,-.3459,5.8366;-2.6564,-.9519,8.2875;-3.4092,-1.7159,8.0223;-3.0125,-.4588,9.2179;-1.3345,-1.6669,8.617;-1.4642,-2.2874,9.5273;-.5709,-.9054,8.8662;-.8332,-2.5579,7.4825;-.6721,-1.9349,6.5831;-1.6412,-3.2597,7.2038;.4388,-3.3511,7.7945;.6512,-4.0263,6.9484;.2645,-4.0029,8.6681;1.6741,-2.4859,8.0444;1.5616,-1.8488,8.9456;2.5818,-3.1017,8.1827;1.8518,-1.81,7.1812;-3.4749,-1.4103,5.5234;-2.5916,.043,7.1613;-1.9092,.8932,7.2887;-7.3206,1.6597,8.575;-7.2821,1.033,9.486;-8.3502,2.0513,8.4784;-6.6469,2.5207,8.7294;-6.9011,.8639,7.3393;-7.63,.0503,7.1599;-6.9272,1.525,6.4554;-5.4922,.2703,7.4331;-5.3046,-.3748,6.5547;-5.4078,-.3769,8.3253;-4.4267,1.3676,7.4853;-4.4661,2.3156,6.6944;-3.9569,1.5092,8.4917;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724396971894</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">0.009696084287 0.001366690099 0.033599796239 0.008513749524</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">-0.008245713 -0.004773810 0.000175464 0.000361101 0.000448214 0.000733371 0.000973249 0.001389355 0.001759013 0.002176713 0.002444391 0.003177701 0.003676969 0.004203891 0.004232416 0.005047131 0.005574739 0.006634269 0.007020843 0.008330791 0.009094735 0.011723684 0.013982990 0.014109158 0.017822158 0.019148886 0.022014648 0.022963745 0.026022108 0.031722961 0.033203405 0.034014482 0.035736961 0.041269475 0.042556509 0.044935121 0.045720062 0.046800950 0.049059744 0.050752942 0.050946763 0.052151534 0.052531424 0.052887296 0.054032537 0.054904699 0.056960553 0.058095719 0.059667447 0.069268678 0.071045529 0.071441988 0.073148327 0.073438677 0.075520865 0.077649576 0.078940772 0.081861898 0.083478602 0.088794693 0.090611530 0.096389107 0.098585729 0.101357626 0.106958643 0.108945888 0.112018721 0.113670308 0.115302812 0.128513580 0.131227648 0.136717367 0.138914728 0.139910256 0.146347438 0.150799335 0.159846140 0.169555267 0.172994193 0.175085327 0.178013543 0.185358929 0.197739540 0.203465610 0.212828751 0.215527144 0.217312486 0.239517198 0.253264860 0.257993057 0.301180154 0.312041293 0.352904487 0.377426179 0.412741096 0.457194055 0.495043966 0.514122343 0.574992123 0.616072448 0.628789555 0.638486663 0.668227289 0.737139957 0.745910793 0.756400662 0.757494109 0.770314180 0.777913782 0.779705858 0.786515379 0.788426116 0.798596896 0.799692321 0.807409458 0.815372863 0.819834591 0.840654172 0.842378648 0.853895552 0.858498513 0.867321236 0.892791974 0.893641539 0.898062757 0.907446431 0.911107362 0.915613476 0.920585257 0.966843153 1.354587179 1.445376763</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="-0.74442829" y3="-1.42357673" z3="3.65072703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44272981" y3="-1.00664771" z3="4.62623747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15796919" y3="-1.84094747" z3="3.16568793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45292989" y3="-2.24000631" z3="3.86538799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.39449048" y3="-0.34910889" z3="2.78214932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55884826" y3="-0.75268079" z3="1.76387191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.68522508" y3="0.49443459" z3="2.66441564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72615601" y3="0.18414358" z3="3.32442162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.47517081" y3="-0.62716284" z3="3.31515166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.08436957" y3="0.9752325" z3="2.6388853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66745589" y3="0.71871205" z3="4.7538539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46840318" y3="1.46713082" z3="4.92541187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71991216" y3="1.25849782" z3="4.94127212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89898734" y3="-0.34715445" z3="5.83587024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65943905" y3="-0.95101751" z3="8.28725979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41404603" y3="-1.71427577" z3="8.02425295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01346429" y3="-0.45561424" z3="9.21773823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33796233" y3="-1.66702161" z3="8.61528377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46381004" y3="-2.27408455" z3="9.54037445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56799507" y3="-0.90084741" z3="8.84643823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.84495385" y3="-2.57012012" z3="7.48462321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.68801031" y3="-1.95236648" z3="6.5877196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.64993573" y3="-3.27156112" z3="7.21280948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.43400682" y3="-3.35345288" z3="7.79395422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.63418884" y3="-4.05090207" z3="6.95445492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27291458" y3="-3.98999794" z3="8.69412195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67137272" y3="-2.4793918" z3="8.01896241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55893785" y3="-1.84527305" z3="8.91204356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.57797668" y3="-3.09595945" z3="8.1594646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84399192" y3="-1.81093806" z3="7.1597628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47593061" y3="-1.41207937" z3="5.52253947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59404678" y3="0.04243804" z3="7.16001196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91340427" y3="0.89436937" z3="7.28745464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31825287" y3="1.65819321" z3="8.58089433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.27814519" y3="1.02799272" z3="9.48930081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.34756676" y3="2.05135922" z3="8.48850444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64291581" y3="2.51774642" z3="8.73677139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90319524" y3="0.86600355" z3="7.34163405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6335999" y3="0.05431103" z3="7.16200429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93054654" y3="1.52931984" z3="6.4597619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49475405" y3="0.27069537" z3="7.43054693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3099206" y3="-0.37387734" z3="6.5508598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40833199" y3="-0.37765483" z3="8.32192717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42953826" y3="1.36843025" z3="7.48244852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46734919" y3="2.31557095" z3="6.6911308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.95910584" y3="1.50959568" z3="8.48948959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7444,-1.4236,3.6507;-.4427,-1.0066,4.6262;.158,-1.8409,3.1657;-1.4529,-2.24,3.8654;-1.3945,-.3491,2.7821;-1.5588,-.7527,1.7639;-.6852,.4944,2.6644;-2.7262,.1841,3.3244;-3.4752,-.6272,3.3152;-3.0844,.9752,2.6389;-2.6675,.7187,4.7539;-3.4684,1.4671,4.9254;-1.7199,1.2585,4.9413;-2.899,-.3472,5.8359;-2.6594,-.951,8.2873;-3.414,-1.7143,8.0243;-3.0135,-.4556,9.2177;-1.338,-1.667,8.6153;-1.4638,-2.2741,9.5404;-.568,-.9008,8.8464;-.845,-2.5701,7.4846;-.688,-1.9524,6.5877;-1.6499,-3.2716,7.2128;.434,-3.3535,7.794;.6342,-4.0509,6.9545;.2729,-3.99,8.6941;1.6714,-2.4794,8.019;1.5589,-1.8453,8.912;2.578,-3.096,8.1595;1.844,-1.8109,7.1598;-3.4759,-1.4121,5.5225;-2.594,.0424,7.16;-1.9134,.8944,7.2875;-7.3183,1.6582,8.5809;-7.2781,1.028,9.4893;-8.3476,2.0514,8.4885;-6.6429,2.5177,8.7368;-6.9032,.866,7.3416;-7.6336,.0543,7.162;-6.9305,1.5293,6.4598;-5.4948,.2707,7.4305;-5.3099,-.3739,6.5509;-5.4083,-.3777,8.3219;-4.4295,1.3684,7.4824;-4.4673,2.3156,6.6911;-3.9591,1.5096,8.4895;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724389600216</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">0.008528549000 0.001378368730 0.031347463334 0.008512101124</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">-0.008248275 -0.004536402 0.000170760 0.000354049 0.000453629 0.000770926 0.000991180 0.001392761 0.001819715 0.002184597 0.002645756 0.003178874 0.003685792 0.004209925 0.004232616 0.005050277 0.005574922 0.006678829 0.007047337 0.008466622 0.009090480 0.011740953 0.013987212 0.014109192 0.017837202 0.019153086 0.022027270 0.022968603 0.026056985 0.031746392 0.033326873 0.034016036 0.035820714 0.042096828 0.043933885 0.045524218 0.045745785 0.046809583 0.049258035 0.050752688 0.050949972 0.052528201 0.052772241 0.054031423 0.054895480 0.055468426 0.056987916 0.058079099 0.059668008 0.069426665 0.071044693 0.071450320 0.073201853 0.073435485 0.075529369 0.077648801 0.078967489 0.081866026 0.083478622 0.088879741 0.090616496 0.096389446 0.098672811 0.101409953 0.107001189 0.109013153 0.112023024 0.113931675 0.115316355 0.128730853 0.131229715 0.136807696 0.139094769 0.139910357 0.146503601 0.151060697 0.159849870 0.169701012 0.173396760 0.175145194 0.178013262 0.185392800 0.197737395 0.203468947 0.212810753 0.215535488 0.217318538 0.239682625 0.253327405 0.258015452 0.301197648 0.312041434 0.352909147 0.377427613 0.412822383 0.457180843 0.495042882 0.514116188 0.575152252 0.623589659 0.628803558 0.643408689 0.669540268 0.737143325 0.746494441 0.756596390 0.758916976 0.770320334 0.777921005 0.779709418 0.786515567 0.788427778 0.798600965 0.799780347 0.808499958 0.815393548 0.820223970 0.840666699 0.842407244 0.854513885 0.858499169 0.867805473 0.892792173 0.893641598 0.898062357 0.907487956 0.911107628 0.915617806 0.920603621 0.966848932 1.354628040 1.445378157</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="-0.72811691" y3="-1.4150965" z3="3.6643101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4323091" y3="-0.98967159" z3="4.63934253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.17859946" y3="-1.82985611" z3="3.18461606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.43194265" y3="-2.23614471" z3="3.88090952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.38316219" y3="-0.34832893" z3="2.78759163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54049877" y3="-0.75759976" z3="1.76974177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.67975142" y3="0.50105616" z3="2.66984791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.72079784" y3="0.17716899" z3="3.32312677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.46393356" y3="-0.63975408" z3="3.31398594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.08264419" y3="0.96378296" z3="2.63405349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67115488" y3="0.71620547" z3="4.75157297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47800971" y3="1.46017661" z3="4.91750806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72786786" y3="1.2634365" z3="4.94216692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90099364" y3="-0.34892567" z3="5.83511848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66052233" y3="-0.94930447" z3="8.28786037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41623186" y3="-1.71269314" z3="8.02818891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01299684" y3="-0.45121496" z3="9.21742763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33819344" y3="-1.66408699" z3="8.61598811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46030445" y3="-2.26949706" z3="9.53702771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57269126" y3="-0.90084499" z3="8.84549319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.85184327" y3="-2.57404664" z3="7.49040837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.71008743" y3="-1.9686302" z3="6.57426706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.66293982" y3="-3.28724375" z3="7.24099821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.42991484" y3="-3.35507854" z3="7.79364721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.62726381" y3="-4.05104893" z3="6.95869448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27300586" y3="-3.98789428" z3="8.68386566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66529682" y3="-2.48207309" z3="8.00239102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56128433" y3="-1.83359458" z3="8.89013396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.57688256" y3="-3.09266182" z3="8.13777643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82637062" y3="-1.82192497" z3="7.12841534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47717674" y3="-1.41453149" z3="5.52298819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59538743" y3="0.04192209" z3="7.15863041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91540967" y3="0.89430419" z3="7.28533557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31665086" y3="1.65880008" z3="8.58641822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.27403414" y3="1.02732805" z3="9.49398998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3461697" y3="2.05271383" z3="8.49703006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64032483" y3="2.51785561" z3="8.74164995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90526922" y3="0.86797351" z3="7.34498555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63684867" y3="0.05719178" z3="7.16508042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93329669" y3="1.53267889" z3="6.46419814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49706783" y3="0.27167923" z3="7.42975174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31501233" y3="-0.37010312" z3="6.54833255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40905036" y3="-0.37868622" z3="8.3186729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43210883" y3="1.36945874" z3="7.48025039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4709411" y3="2.31563479" z3="6.68763433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96084529" y3="1.51162532" z3="8.48646406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7281,-1.4151,3.6643;-.4323,-.9897,4.6393;.1786,-1.8299,3.1846;-1.4319,-2.2361,3.8809;-1.3832,-.3483,2.7876;-1.5405,-.7576,1.7697;-.6798,.5011,2.6698;-2.7208,.1772,3.3231;-3.4639,-.6398,3.314;-3.0826,.9638,2.6341;-2.6712,.7162,4.7516;-3.478,1.4602,4.9175;-1.7279,1.2634,4.9422;-2.901,-.3489,5.8351;-2.6605,-.9493,8.2879;-3.4162,-1.7127,8.0282;-3.013,-.4512,9.2174;-1.3382,-1.6641,8.616;-1.4603,-2.2695,9.537;-.5727,-.9008,8.8455;-.8518,-2.574,7.4904;-.7101,-1.9686,6.5743;-1.6629,-3.2872,7.241;.4299,-3.3551,7.7936;.6273,-4.051,6.9587;.273,-3.9879,8.6839;1.6653,-2.4821,8.0024;1.5613,-1.8336,8.8901;2.5769,-3.0927,8.1378;1.8264,-1.8219,7.1284;-3.4772,-1.4145,5.523;-2.5954,.0419,7.1586;-1.9154,.8943,7.2853;-7.3167,1.6588,8.5864;-7.274,1.0273,9.494;-8.3462,2.0527,8.497;-6.6403,2.5179,8.7416;-6.9053,.868,7.345;-7.6368,.0572,7.1651;-6.9333,1.5327,6.4642;-5.4971,.2717,7.4298;-5.315,-.3701,6.5483;-5.4091,-.3787,8.3187;-4.4321,1.3695,7.4803;-4.4709,2.3156,6.6876;-3.9608,1.5116,8.4865;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724409155019</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">0.006924157303 0.001162657046 0.035411083127 0.008514345158</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">-0.008256993 -0.003210176 0.000171310 0.000376214 0.000453797 0.000761063 0.001019816 0.001398064 0.001840640 0.002182713 0.002727098 0.003188496 0.003685579 0.004216125 0.004252343 0.005052570 0.005576618 0.006706155 0.007092839 0.008734186 0.009101273 0.011737271 0.013988545 0.014109286 0.017835976 0.019164492 0.022033785 0.022969896 0.026081450 0.031744958 0.033392527 0.034016574 0.035842658 0.042144555 0.044282439 0.045685057 0.046789271 0.047050676 0.049422134 0.050752430 0.050950875 0.052528588 0.052837402 0.054031312 0.054904158 0.056754369 0.057563061 0.058106924 0.059670235 0.069415142 0.071056597 0.071481902 0.073197975 0.073436985 0.075528622 0.077651771 0.078965003 0.081876898 0.083481069 0.088955135 0.090617233 0.096395844 0.098723301 0.101447939 0.107022052 0.109042635 0.112024634 0.114152507 0.115338222 0.128936129 0.131248995 0.136922039 0.139129484 0.139917388 0.146923233 0.151461717 0.159850447 0.169876738 0.173782298 0.175244504 0.178021583 0.185524282 0.197749968 0.203470121 0.212815665 0.215566998 0.217331511 0.239814827 0.253393544 0.258093375 0.301268716 0.312119624 0.352976561 0.377434090 0.412845956 0.457494660 0.495071224 0.514258995 0.575186682 0.625879563 0.628803744 0.648723885 0.671687495 0.737180514 0.747103522 0.756629272 0.760245364 0.770453533 0.777955367 0.779721614 0.786515676 0.788427978 0.799047281 0.799789914 0.809458618 0.815473144 0.821285167 0.840686352 0.842444708 0.854608220 0.858557618 0.868009273 0.892810906 0.893654329 0.898135423 0.907497086 0.911112980 0.915617429 0.920706151 0.966850211 1.354628014 1.445378603</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="-0.715292" y3="-1.40647468" z3="3.67721931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42460228" y3="-0.97908672" z3="4.65145348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.19481022" y3="-1.81795889" z3="3.20145504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.41587969" y3="-2.22969607" z3="3.89351053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.3725719" y3="-0.34624091" z3="2.79558765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52375883" y3="-0.75901576" z3="1.77858117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.67382133" y3="0.50643261" z3="2.67755848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.71533467" y3="0.17260639" z3="3.32443158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45383518" y3="-0.64803072" z3="3.31402473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07867874" y3="0.95529148" z3="2.63211911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67406294" y3="0.71443719" z3="4.75187383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48362054" y3="1.45511096" z3="4.91480328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73405786" y3="1.26489276" z3="4.94462348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90308756" y3="-0.34965973" z3="5.83610749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66334409" y3="-0.94813442" z3="8.28979039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4198608" y3="-1.71073798" z3="8.03151484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01337725" y3="-0.449399" z3="9.21952674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34223003" y3="-1.66639713" z3="8.61508966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46126616" y3="-2.26410812" z3="9.54432038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56770443" y3="-0.90247806" z3="8.83224383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.86385451" y3="-2.58486573" z3="7.49152603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.72567296" y3="-1.98284041" z3="6.58034103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67058438" y3="-3.29398757" z3="7.24665178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.42244935" y3="-3.35950185" z3="7.79150931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.61093493" y3="-4.06868088" z3="6.96238469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28132451" y3="-3.9794797" z3="8.70468373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66072941" y3="-2.47787678" z3="7.97509962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56771636" y3="-1.81828235" z3="8.85757496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.57392883" y3="-3.08625656" z3="8.110294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81205234" y3="-1.82831881" z3="7.09300425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47667029" y3="-1.41659923" z3="5.52470646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59957172" y3="0.04320199" z3="7.16020855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91791173" y3="0.89423709" z3="7.28572771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31622594" y3="1.66051494" z3="8.58692757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.2734785" y3="1.03005621" z3="9.49497879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3450652" y3="2.05548826" z3="8.49893469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63884143" y3="2.51873093" z3="8.74039081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90671299" y3="0.8683154" z3="7.34585872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63877467" y3="0.05727041" z3="7.16809506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93611859" y3="1.53236829" z3="6.46454927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49852129" y3="0.27150709" z3="7.42975387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31675826" y3="-0.37152237" z3="6.54855278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41029966" y3="-0.37830824" z3="8.31962549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43172486" y3="1.3677184" z3="7.47903656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47091521" y3="2.31374009" z3="6.68558819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96382629" y3="1.51247439" z3="8.4860493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7153,-1.4065,3.6772;-.4246,-.9791,4.6515;.1948,-1.818,3.2015;-1.4159,-2.2297,3.8935;-1.3726,-.3462,2.7956;-1.5238,-.759,1.7786;-.6738,.5064,2.6776;-2.7153,.1726,3.3244;-3.4538,-.648,3.314;-3.0787,.9553,2.6321;-2.6741,.7144,4.7519;-3.4836,1.4551,4.9148;-1.7341,1.2649,4.9446;-2.9031,-.3497,5.8361;-2.6633,-.9481,8.2898;-3.4199,-1.7107,8.0315;-3.0134,-.4494,9.2195;-1.3422,-1.6664,8.6151;-1.4613,-2.2641,9.5443;-.5677,-.9025,8.8322;-.8639,-2.5849,7.4915;-.7257,-1.9828,6.5803;-1.6706,-3.294,7.2467;.4224,-3.3595,7.7915;.6109,-4.0687,6.9624;.2813,-3.9795,8.7047;1.6607,-2.4779,7.9751;1.5677,-1.8183,8.8576;2.5739,-3.0863,8.1103;1.8121,-1.8283,7.093;-3.4767,-1.4166,5.5247;-2.5996,.0432,7.1602;-1.9179,.8942,7.2857;-7.3162,1.6605,8.5869;-7.2735,1.0301,9.495;-8.3451,2.0555,8.4989;-6.6388,2.5187,8.7404;-6.9067,.8683,7.3459;-7.6388,.0573,7.1681;-6.9361,1.5324,6.4645;-5.4985,.2715,7.4298;-5.3168,-.3715,6.5486;-5.4103,-.3783,8.3196;-4.4317,1.3677,7.479;-4.4709,2.3137,6.6856;-3.9638,1.5125,8.486;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724427194669</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">0.003489871273 0.000917087840 0.031139132615 0.008513536950</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">-0.008271251 -0.002152136 0.000169782 0.000358939 0.000459686 0.000762059 0.001014678 0.001398156 0.001839810 0.002182440 0.002765338 0.003213176 0.003698970 0.004215875 0.004285331 0.005062626 0.005579725 0.006711589 0.007139743 0.008998076 0.009151945 0.011736391 0.013988509 0.014110758 0.017845078 0.019170647 0.022040349 0.022969448 0.026093780 0.031750862 0.033420808 0.034020907 0.035841224 0.042147853 0.044288913 0.045684301 0.046802445 0.047903226 0.049534698 0.050752272 0.050950536 0.052535765 0.052923494 0.054038168 0.054918147 0.056821711 0.057774127 0.058509192 0.059719639 0.069438428 0.071069984 0.071536472 0.073212558 0.073452999 0.075541292 0.077665875 0.078982177 0.081883708 0.083484171 0.089010759 0.090619360 0.096398566 0.098749717 0.101473291 0.107026155 0.109050373 0.112024514 0.114281406 0.115366648 0.129152393 0.131257056 0.137054811 0.139128018 0.139927217 0.147258791 0.151906656 0.159850949 0.170015091 0.174026001 0.175363209 0.178036100 0.185674896 0.197869130 0.203471080 0.212803813 0.215596139 0.217315845 0.239877939 0.253506767 0.258151747 0.301519300 0.312434658 0.353230543 0.377473358 0.413219163 0.458194068 0.495140898 0.514437639 0.575334830 0.626224458 0.628804322 0.650377595 0.672810846 0.737215444 0.747232470 0.756633407 0.760902466 0.770870372 0.777971552 0.779721473 0.786518023 0.788428597 0.799576683 0.800019303 0.810257243 0.815592055 0.822212636 0.840700595 0.842485190 0.854740312 0.858607416 0.868001937 0.892839962 0.893685277 0.898480485 0.907549594 0.911114246 0.915625240 0.921050026 0.966870211 1.354645858 1.445378415</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70275699" y3="-1.39904444" z3="3.69301762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41760629" y3="-0.96362498" z3="4.66668893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.21128307" y3="-1.80803272" z3="3.2225155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.39987409" y3="-2.2251034" z3="3.91094557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.36244415" y3="-0.34570211" z3="2.80443983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50740332" y3="-0.76281673" z3="1.78827688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.66777224" y3="0.51011939" z3="2.68645772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.70971735" y3="0.16766825" z3="3.3267565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.44383292" y3="-0.65707238" z3="3.31595385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07448616" y3="0.94679691" z3="2.63119909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67634847" y3="0.71263248" z3="4.75318558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49132061" y3="1.44924592" z3="4.91119766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74015949" y3="1.26977349" z3="4.94864313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90397113" y3="-0.35090371" z3="5.8384192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66316043" y3="-0.94684325" z3="8.29229646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42229057" y3="-1.70867447" z3="8.03767753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0098209" y3="-0.44575682" z3="9.22245204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34119209" y3="-1.66484292" z3="8.61476784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45620727" y3="-2.2563495" z3="9.54894252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5672244" y3="-0.90090337" z3="8.82376687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.87188407" y3="-2.59109118" z3="7.4941816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.74998227" y3="-1.99847741" z3="6.56856883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.6826249" y3="-3.31153687" z3="7.2700446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.42012318" y3="-3.35973631" z3="7.78641466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.60133631" y3="-4.0733944" z3="6.96034769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28525933" y3="-3.97572358" z3="8.6937802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65674234" y3="-2.47677929" z3="7.9515457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56749682" y3="-1.81693569" z3="8.82884837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.57273104" y3="-3.08242239" z3="8.07915487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79718044" y3="-1.83229275" z3="7.06552447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47716309" y3="-1.41841878" z3="5.52758328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59994838" y3="0.04260812" z3="7.16140029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9202011" y3="0.89552119" z3="7.2867932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31731652" y3="1.66434713" z3="8.58384314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.27385117" y3="1.03789183" z3="9.49469682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.34678968" y3="2.05797138" z3="8.49385703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64050797" y3="2.52396819" z3="8.73331921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90796728" y3="0.86699967" z3="7.34614615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.64033901" y3="0.05593916" z3="7.1714771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93691916" y3="1.52751837" z3="6.46229121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50008652" y3="0.27054487" z3="7.43240316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31802576" y3="-0.37473417" z3="6.55328605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41191173" y3="-0.37651302" z3="8.32402285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43480972" y3="1.36838492" z3="7.47962108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47397078" y3="2.31276203" z3="6.68511462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96423335" y3="1.51348954" z3="8.48602173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.7028,-1.399,3.693;-.4176,-.9636,4.6667;.2113,-1.808,3.2225;-1.3999,-2.2251,3.9109;-1.3624,-.3457,2.8044;-1.5074,-.7628,1.7883;-.6678,.5101,2.6865;-2.7097,.1677,3.3268;-3.4438,-.6571,3.316;-3.0745,.9468,2.6312;-2.6763,.7126,4.7532;-3.4913,1.4492,4.9112;-1.7402,1.2698,4.9486;-2.904,-.3509,5.8384;-2.6632,-.9468,8.2923;-3.4223,-1.7087,8.0377;-3.0098,-.4458,9.2225;-1.3412,-1.6648,8.6148;-1.4562,-2.2563,9.5489;-.5672,-.9009,8.8238;-.8719,-2.5911,7.4942;-.75,-1.9985,6.5686;-1.6826,-3.3115,7.27;.4201,-3.3597,7.7864;.6013,-4.0734,6.9603;.2853,-3.9757,8.6938;1.6567,-2.4768,7.9515;1.5675,-1.8169,8.8288;2.5727,-3.0824,8.0792;1.7972,-1.8323,7.0655;-3.4772,-1.4184,5.5276;-2.5999,.0426,7.1614;-1.9202,.8955,7.2868;-7.3173,1.6643,8.5838;-7.2739,1.0379,9.4947;-8.3468,2.058,8.4939;-6.6405,2.524,8.7333;-6.908,.867,7.3461;-7.6403,.0559,7.1715;-6.9369,1.5275,6.4623;-5.5001,.2705,7.4324;-5.318,-.3747,6.5533;-5.4119,-.3765,8.324;-4.4348,1.3684,7.4796;-4.474,2.3128,6.6851;-3.9642,1.5135,8.486;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724438417306</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">0.002868659211 0.000811054434 0.039671794178 0.008514007738</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">-0.008298501 -0.001851195 0.000160150 0.000348829 0.000458243 0.000751452 0.001013111 0.001398102 0.001840668 0.002181043 0.002762173 0.003284641 0.003736573 0.004215598 0.004325287 0.005068824 0.005598660 0.006711593 0.007173360 0.009074596 0.009446920 0.011742963 0.013991209 0.014114630 0.017870601 0.019179948 0.022050691 0.022968941 0.026098653 0.031760325 0.033434533 0.034022279 0.035842623 0.042147416 0.044301282 0.045697870 0.046805205 0.048435516 0.049560263 0.050752057 0.050953186 0.052539306 0.052979484 0.054036971 0.054918637 0.056832204 0.057771854 0.058597651 0.059721000 0.069593015 0.071077276 0.071572195 0.073263379 0.073478347 0.075552438 0.077674848 0.079018617 0.081885245 0.083484084 0.089024488 0.090621770 0.096398892 0.098755682 0.101483859 0.107025624 0.109046718 0.112024382 0.114384443 0.115391523 0.129337989 0.131261841 0.137193763 0.139177480 0.139952319 0.147499691 0.152242970 0.159850980 0.170129532 0.174215169 0.175458921 0.178048729 0.185847361 0.198108349 0.203469713 0.212831147 0.215586390 0.217301045 0.239845813 0.253499513 0.258172546 0.301685421 0.312727489 0.353524136 0.377493171 0.413791263 0.458943941 0.495183500 0.514553711 0.575482994 0.626231042 0.628808922 0.650641917 0.673018075 0.737235201 0.747241911 0.756633262 0.761141231 0.771633403 0.777986862 0.779721435 0.786519117 0.788429189 0.799633866 0.800691599 0.810783553 0.815681043 0.822945084 0.840707266 0.842495350 0.855113207 0.858708942 0.868011982 0.892857758 0.893744387 0.898841423 0.907569452 0.911114310 0.915681838 0.921486031 0.966920023 1.354704545 1.445383162</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.69295141" y3="-1.39263893" z3="3.70745045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41309726" y3="-0.95480665" z3="4.68051084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22416645" y3="-1.79939513" z3="3.24109059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38742343" y3="-2.2208827" z3="3.92472737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.3541938" y3="-0.34477478" z3="2.81405031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49403272" y3="-0.76577823" z3="1.79874149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.66311535" y3="0.51412288" z3="2.69557481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.70558629" y3="0.16398697" z3="3.33087198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43626635" y3="-0.66385388" z3="3.31934126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07174996" y3="0.94022427" z3="2.63264507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67858937" y3="0.7118981" z3="4.75639497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49668488" y3="1.44523567" z3="4.91219659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74545115" y3="1.27310711" z3="4.95345587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90440233" y3="-0.35053323" z3="5.84263358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66392123" y3="-0.94472995" z3="8.2973301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42481468" y3="-1.70515619" z3="8.04504136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00643856" y3="-0.44312554" z3="9.22834826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34300674" y3="-1.66726964" z3="8.61524427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45607917" y3="-2.25947979" z3="9.54589713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56558484" y3="-0.90733681" z3="8.82214718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.88073099" y3="-2.59620809" z3="7.49438205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.76237197" y3="-2.0062757" z3="6.57173931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.69029837" y3="-3.31220804" z3="7.27507077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41362996" y3="-3.36330237" z3="7.77833617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58856959" y3="-4.08238251" z3="6.95640326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29316244" y3="-3.97004485" z3="8.70224766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65159947" y3="-2.47605756" z3="7.92314128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57381287" y3="-1.79900921" z3="8.79564099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56880436" y3="-3.07973155" z3="8.05052405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78342724" y3="-1.84146988" z3="7.02585267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47393516" y3="-1.42008195" z3="5.5332568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60368383" y3="0.04595812" z3="7.16671451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92222479" y3="0.89738232" z3="7.2908487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31945287" y3="1.67007356" z3="8.57563163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.27703913" y3="1.05019705" z3="9.49093539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3486532" y3="2.06271745" z3="8.48168269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64309512" y3="2.53082112" z3="8.7194492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90748931" y3="0.86403925" z3="7.34438088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63938641" y3="0.0512791" z3="7.17368706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93455229" y3="1.51844618" z3="6.45593944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49980049" y3="0.26766724" z3="7.43766624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31632997" y3="-0.38195221" z3="6.56197686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41486557" y3="-0.37522508" z3="8.33262027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43252232" y3="1.36428748" z3="7.48175204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47458149" y3="2.30833475" z3="6.68516876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96673837" y3="1.5143881" z3="8.48914608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.693,-1.3926,3.7075;-.4131,-.9548,4.6805;.2242,-1.7994,3.2411;-1.3874,-2.2209,3.9247;-1.3542,-.3448,2.8141;-1.494,-.7658,1.7987;-.6631,.5141,2.6956;-2.7056,.164,3.3309;-3.4363,-.6639,3.3193;-3.0717,.9402,2.6326;-2.6786,.7119,4.7564;-3.4967,1.4452,4.9122;-1.7455,1.2731,4.9535;-2.9044,-.3505,5.8426;-2.6639,-.9447,8.2973;-3.4248,-1.7052,8.045;-3.0064,-.4431,9.2283;-1.343,-1.6673,8.6152;-1.4561,-2.2595,9.5459;-.5656,-.9073,8.8221;-.8807,-2.5962,7.4944;-.7624,-2.0063,6.5717;-1.6903,-3.3122,7.2751;.4136,-3.3633,7.7783;.5886,-4.0824,6.9564;.2932,-3.97,8.7022;1.6516,-2.4761,7.9231;1.5738,-1.799,8.7956;2.5688,-3.0797,8.0505;1.7834,-1.8415,7.0259;-3.4739,-1.4201,5.5333;-2.6037,.046,7.1667;-1.9222,.8974,7.2908;-7.3195,1.6701,8.5756;-7.277,1.0502,9.4909;-8.3487,2.0627,8.4817;-6.6431,2.5308,8.7194;-6.9075,.864,7.3444;-7.6394,.0513,7.1737;-6.9346,1.5184,6.4559;-5.4998,.2677,7.4377;-5.3163,-.382,6.562;-5.4149,-.3752,8.3326;-4.4325,1.3643,7.4818;-4.4746,2.3083,6.6852;-3.9667,1.5144,8.4891;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724443207295</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">0.003486139846 0.000864039600 0.035263720908 0.008511775646</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">-0.008360291 -0.001841138 0.000156437 0.000334450 0.000461912 0.000747135 0.001017350 0.001401077 0.001839219 0.002181477 0.002765067 0.003349910 0.003857289 0.004222513 0.004380203 0.005072940 0.005629440 0.006714009 0.007210424 0.009082497 0.009724035 0.011748967 0.014000132 0.014114437 0.017894657 0.019186398 0.022053599 0.022968965 0.026098565 0.031765506 0.033435187 0.034023474 0.035851051 0.042153406 0.044403708 0.045753153 0.046805821 0.048755260 0.049557246 0.050751784 0.050965949 0.052538261 0.053002329 0.054038146 0.054918940 0.056829051 0.057788872 0.058598527 0.059734092 0.069783757 0.071077912 0.071603759 0.073298276 0.073509017 0.075565933 0.077677112 0.079044285 0.081884004 0.083484131 0.089033366 0.090622934 0.096398379 0.098759685 0.101491581 0.107026692 0.109053076 0.112024557 0.114453414 0.115411823 0.129550384 0.131261904 0.137395454 0.139297134 0.139979672 0.147584607 0.152551020 0.159852295 0.170188187 0.174357957 0.175576229 0.178056941 0.185955889 0.198604042 0.203484170 0.212841098 0.215577987 0.217302787 0.239820531 0.253507213 0.258176626 0.301857051 0.313040041 0.353987696 0.377541299 0.414603430 0.459647906 0.495214514 0.514595153 0.575511216 0.626234832 0.628809033 0.650641711 0.673016113 0.737240565 0.747299409 0.756632555 0.761273764 0.772657914 0.777990657 0.779733145 0.786523606 0.788430734 0.799644715 0.801293601 0.811272459 0.815743814 0.823200820 0.840709480 0.842509828 0.855822084 0.858756927 0.868066845 0.892863188 0.893772498 0.899319564 0.907628087 0.911124548 0.915705115 0.922081091 0.966974760 1.354751741 1.445394202</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.68541399" y3="-1.38692736" z3="3.72098274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40915248" y3="-0.94403548" z3="4.69343363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23442639" y3="-1.79118448" z3="3.25802897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37701477" y3="-2.2177101" z3="3.93970508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34889323" y3="-0.34409875" z3="2.82264612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48637865" y3="-0.76865028" z3="1.80867827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.66007516" y3="0.51632462" z3="2.70211638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.70175867" y3="0.16253229" z3="3.33628364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43106819" y3="-0.66602071" z3="3.32455649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06719778" y3="0.93736003" z3="2.63665528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67817944" y3="0.71130578" z3="4.76113601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49686212" y3="1.44347172" z3="4.91441697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74643543" y3="1.27325977" z3="4.9587127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90418176" y3="-0.35082795" z3="5.84777932">
                           <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>
                        <atom elementType="H" id="a17" x3="-3.00141051" y3="-0.44216654" z3="9.23374856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34077077" y3="-1.66770926" z3="8.61602136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44823016" y3="-2.25219827" z3="9.55742376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55860617" y3="-0.90480573" z3="8.80984995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.88778706" y3="-2.60315945" z3="7.49570954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.78359186" y3="-2.01825473" z3="6.56418369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.69860533" y3="-3.32683752" z3="7.29056541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41196818" y3="-3.36426316" z3="7.77266884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57770409" y3="-4.08963866" z3="6.95199646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29794655" y3="-3.96834719" z3="8.69147339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.64961321" y3="-2.47408451" z3="7.89904148">
                           <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="1.7672914" y3="-1.84109307" z3="7.00087702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47463989" y3="-1.42000392" z3="5.53799144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60154716" y3="0.04437278" z3="7.1706882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92258683" y3="0.89791488" z3="7.29546568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32492397" y3="1.67668663" z3="8.56344782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.2847518" y3="1.06568377" z3="9.48508691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35453308" y3="2.06709572" z3="8.46203174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65014739" y3="2.53974799" z3="8.70122121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90822415" y3="0.85972686" z3="7.34085289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63884443" y3="0.04515154" z3="7.17481908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93280909" y3="1.50646258" z3="6.44662772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50040829" y3="0.26562471" z3="7.44408692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31188584" y3="-0.39007225" z3="6.57363957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41788875" y3="-0.37081098" z3="8.34422427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43612779" y3="1.36509203" z3="7.48672512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47769576" y3="2.30727117" z3="6.68958086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9667646" y3="1.51476405" z3="8.49293154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6854,-1.3869,3.721;-.4092,-.944,4.6934;.2344,-1.7912,3.258;-1.377,-2.2177,3.9397;-1.3489,-.3441,2.8226;-1.4864,-.7687,1.8087;-.6601,.5163,2.7021;-2.7018,.1625,3.3363;-3.4311,-.666,3.3246;-3.0672,.9374,2.6367;-2.6782,.7113,4.7611;-3.4969,1.4435,4.9144;-1.7464,1.2733,4.9587;-2.9042,-.3508,5.8478;-2.662,-.9449,8.3022;-3.4248,-1.7044,8.0526;-3.0014,-.4422,9.2337;-1.3408,-1.6677,8.616;-1.4482,-2.2522,9.5574;-.5586,-.9048,8.8098;-.8878,-2.6032,7.4957;-.7836,-2.0183,6.5642;-1.6986,-3.3268,7.2906;.412,-3.3643,7.7727;.5777,-4.0896,6.952;.2979,-3.9683,8.6915;1.6496,-2.4741,7.899;1.5773,-1.804,8.7697;2.5719,-3.0733,8.0153;1.7673,-1.8411,7.0009;-3.4746,-1.42,5.538;-2.6015,.0444,7.1707;-1.9226,.8979,7.2955;-7.3249,1.6767,8.5634;-7.2848,1.0657,9.4851;-8.3545,2.0671,8.462;-6.6501,2.5397,8.7012;-6.9082,.8597,7.3409;-7.6388,.0452,7.1748;-6.9328,1.5065,6.4466;-5.5004,.2656,7.4441;-5.3119,-.3901,6.5736;-5.4179,-.3708,8.3442;-4.4361,1.3651,7.4867;-4.4777,2.3073,6.6896;-3.9668,1.5148,8.4929;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724452759300</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">0.004408110873 0.000843424389 0.028896873442 0.008513129388</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">-0.008487780 -0.001786902 0.000145086 0.000322652 0.000465321 0.000761657 0.001024884 0.001413103 0.001845429 0.002178831 0.002775094 0.003391098 0.003977252 0.004252921 0.004465392 0.005072056 0.005698200 0.006726741 0.007221764 0.009082424 0.009813345 0.011756374 0.014033376 0.014115177 0.017903018 0.019193214 0.022053519 0.022969105 0.026099432 0.031768913 0.033436086 0.034023414 0.035863821 0.042162887 0.044575599 0.045922133 0.046807903 0.049059266 0.049632081 0.050752050 0.051009234 0.052543571 0.053001147 0.054038830 0.054926555 0.056834889 0.057791764 0.058631023 0.059726698 0.069998960 0.071077694 0.071618444 0.073317541 0.073523055 0.075570081 0.077677492 0.079075481 0.081893610 0.083483778 0.089037179 0.090622705 0.096398120 0.098759857 0.101494078 0.107030442 0.109096907 0.112026361 0.114532974 0.115433831 0.129785532 0.131270785 0.137637449 0.139515464 0.140054214 0.147595509 0.152824375 0.159863336 0.170236921 0.174510207 0.175779967 0.178064376 0.186000695 0.199053716 0.203502205 0.212933792 0.215634955 0.217295586 0.239849668 0.253521901 0.258182885 0.301878362 0.313111045 0.354360543 0.377556778 0.415144659 0.460171932 0.495219364 0.514608250 0.575512912 0.626265377 0.628808910 0.650847488 0.673120324 0.737241115 0.747401330 0.756632320 0.761355191 0.774352899 0.777997361 0.779742534 0.786525735 0.788446437 0.799649972 0.802023075 0.811958232 0.815771829 0.823333831 0.840709131 0.842512078 0.856346998 0.858779731 0.868066527 0.892863073 0.893799947 0.899627897 0.907663529 0.911127339 0.915730659 0.922586551 0.967044668 1.354828868 1.445423032</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.67825191" y3="-1.3828392" z3="3.73168107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40546071" y3="-0.93837748" z3="4.70389834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24354312" y3="-1.78515228" z3="3.27101896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36817859" y3="-2.21457493" z3="3.94950255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34263327" y3="-0.34318476" z3="2.83162417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.47695467" y3="-0.76951577" z3="1.81806449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65599794" y3="0.51867684" z3="2.71158703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.69896894" y3="0.15944819" z3="3.34223894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.4251365" y3="-0.6729853" z3="3.33000548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06743845" y3="0.93208913" z3="2.64080763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.68032688" y3="0.71093663" z3="4.76670262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.50562739" y3="1.43873139" z3="4.91895125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75181923" y3="1.28090332" z3="4.9666626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90344393" y3="-0.35044447" z3="5.85392602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66137849" y3="-0.94193164" z3="8.30935961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42742526" y3="-1.69989408" z3="8.06393605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99441766" y3="-0.43817692" z3="9.24283134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3401038" y3="-1.6693227" z3="8.61664236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44654703" y3="-2.25712665" z3="9.55068449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55876049" y3="-0.912486" z3="8.81337308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.89463779" y3="-2.60574771" z3="7.4948994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.79617671" y3="-2.02295193" z3="6.56467492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.70658059" y3="-3.32867884" z3="7.29773441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40821087" y3="-3.36561831" z3="7.76009018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57036757" y3="-4.08895746" z3="6.94137915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30877877" y3="-3.96549598" z3="8.69009218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.64479645" y3="-2.4748868" z3="7.87344994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58121337" y3="-1.79139274" z3="8.74103719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56493861" y3="-3.07608088" z3="7.98724852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75889948" y3="-1.84750106" z3="6.97198015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46936781" y3="-1.42216841" z3="5.54621264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60674934" y3="0.04945138" z3="7.17860025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92468899" y3="0.90059885" z3="7.30138997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32883762" y3="1.68515782" z3="8.54938482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.29270324" y3="1.08400437" z3="9.47762975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35833362" y3="2.07370738" z3="8.43896515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65523282" y3="2.55016273" z3="8.68047921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90573937" y3="0.85542713" z3="7.33745163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63586607" y3="0.03922631" z3="7.17608538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.92584701" y3="1.49304446" z3="6.43657326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49890344" y3="0.26102959" z3="7.45297821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30878069" y3="-0.40143923" z3="6.58838613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42233706" y3="-0.36846208" z3="8.35843279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43071218" y3="1.35799393" z3="7.49043791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47647603" y3="2.30002639" z3="6.69034403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96787552" y3="1.51523393" z3="8.49845303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6783,-1.3828,3.7317;-.4055,-.9384,4.7039;.2435,-1.7852,3.271;-1.3682,-2.2146,3.9495;-1.3426,-.3432,2.8316;-1.477,-.7695,1.8181;-.656,.5187,2.7116;-2.699,.1594,3.3422;-3.4251,-.673,3.33;-3.0674,.9321,2.6408;-2.6803,.7109,4.7667;-3.5056,1.4387,4.919;-1.7518,1.2809,4.9667;-2.9034,-.3504,5.8539;-2.6614,-.9419,8.3094;-3.4274,-1.6999,8.0639;-2.9944,-.4382,9.2428;-1.3401,-1.6693,8.6166;-1.4465,-2.2571,9.5507;-.5588,-.9125,8.8134;-.8946,-2.6057,7.4949;-.7962,-2.023,6.5647;-1.7066,-3.3287,7.2977;.4082,-3.3656,7.7601;.5704,-4.089,6.9414;.3088,-3.9655,8.6901;1.6448,-2.4749,7.8734;1.5812,-1.7914,8.741;2.5649,-3.0761,7.9872;1.7589,-1.8475,6.972;-3.4694,-1.4222,5.5462;-2.6067,.0495,7.1786;-1.9247,.9006,7.3014;-7.3288,1.6852,8.5494;-7.2927,1.084,9.4776;-8.3583,2.0737,8.439;-6.6552,2.5502,8.6805;-6.9057,.8554,7.3375;-7.6359,.0392,7.1761;-6.9258,1.493,6.4366;-5.4989,.261,7.453;-5.3088,-.4014,6.5884;-5.4223,-.3685,8.3584;-4.4307,1.358,7.4904;-4.4765,2.3,6.6903;-3.9679,1.5152,8.4985;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724459512239</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">0.004658708725 0.000879711166 0.035672969461 0.008511962345</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">-0.008687515 -0.002088341 0.000139915 0.000318897 0.000479905 0.000792481 0.001077134 0.001429201 0.001841522 0.002178495 0.002842297 0.003392141 0.004036374 0.004320118 0.004557309 0.005081911 0.005823347 0.006758122 0.007221045 0.009093420 0.009835905 0.011754674 0.014064144 0.014163894 0.017903249 0.019192382 0.022064208 0.022968842 0.026105277 0.031769903 0.033448411 0.034023437 0.035882772 0.042168098 0.044726884 0.046193083 0.046809215 0.049191634 0.049870633 0.050754661 0.051092657 0.052569039 0.053023283 0.054050442 0.054953306 0.056837785 0.057787947 0.058684326 0.059725563 0.070090963 0.071078533 0.071619107 0.073315556 0.073519116 0.075569837 0.077698578 0.079081037 0.081916209 0.083486056 0.089074360 0.090623120 0.096400002 0.098762450 0.101494614 0.107034596 0.109196821 0.112028567 0.114636482 0.115463152 0.130043286 0.131302207 0.137972629 0.139743617 0.140359819 0.147610555 0.153034940 0.159902593 0.170274236 0.174626882 0.176309030 0.178077984 0.185995143 0.199138348 0.203528640 0.213089282 0.215726749 0.217299215 0.239868696 0.253545626 0.258204620 0.301877737 0.313107552 0.354666606 0.377557955 0.415351595 0.460465976 0.495219577 0.514613405 0.575580697 0.626295775 0.628809326 0.651359007 0.673328618 0.737241532 0.747504257 0.756632044 0.761423700 0.776278042 0.778010714 0.779768388 0.786534065 0.788497020 0.799665265 0.802751846 0.813449067 0.815802184 0.823362616 0.840709093 0.842521980 0.856532297 0.858784875 0.868061096 0.892863303 0.893812076 0.899753399 0.907731383 0.911130015 0.915740899 0.922848509 0.967115945 1.354912793 1.445469536</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.67527944" y3="-1.3787251" z3="3.73967012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40401639" y3="-0.93302075" z3="4.71200754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24777952" y3="-1.7790047" z3="3.27989342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36321791" y3="-2.21290942" z3="3.95759519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.34152719" y3="-0.34068833" z3="2.83826721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.47444399" y3="-0.76771093" z3="1.82483991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65621615" y3="0.52273059" z3="2.71784756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.69754283" y3="0.16091209" z3="3.34868901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.42362328" y3="-0.67028953" z3="3.33670741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06451107" y3="0.93356433" z3="2.64770896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67829066" y3="0.71116568" z3="4.77282531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49783944" y3="1.44097905" z3="4.92474559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74890136" y3="1.27472458" z3="4.97075345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90239584" y3="-0.35032586" z3="5.86030545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65843767" y3="-0.94313608" z3="8.31520678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42589192" y3="-1.69959245" z3="8.07155346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9893068" y3="-0.43844182" z3="9.2485301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33826559" y3="-1.6719051" z3="8.61979114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44055652" y3="-2.25561804" z3="9.56066467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55162268" y3="-0.91292522" z3="8.80701116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.89793694" y3="-2.6109529" z3="7.49834855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80752774" y3="-2.03084319" z3="6.56354566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.708703" y3="-3.33491148" z3="7.30643158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40640635" y3="-3.36872265" z3="7.75974368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55676835" y3="-4.105702" z3="6.9428225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30973975" y3="-3.96255131" z3="8.68813934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.64481212" y3="-2.47177993" z3="7.85137053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58763458" y3="-1.78940078" z3="8.71540556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5712362" y3="-3.06639712" z3="7.95792572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73974751" y3="-1.84984275" z3="6.93630718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46996348" y3="-1.42117734" z3="5.55129875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60128444" y3="0.04626123" z3="7.18332294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92332527" y3="0.9007623" z3="7.30754135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33592897" y3="1.69161411" z3="8.53264293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.30438468" y3="1.10031205" z3="9.46744287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36480511" y3="2.0784899" z3="8.41264745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66349592" y3="2.55824265" z3="8.65808415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90586403" y3="0.84972434" z3="7.3316338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63407213" y3="0.03117303" z3="7.17420652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.92100586" y3="1.47837563" z3="6.42437518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49880279" y3="0.25845665" z3="7.46149182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30076652" y3="-0.4123169" z3="6.60410149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42578405" y3="-0.3626158" z3="8.37362323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43539055" y3="1.35996531" z3="7.49833224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48039889" y3="2.29980616" z3="6.6982943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96676607" y3="1.51470401" z3="8.5041955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6753,-1.3787,3.7397;-.404,-.933,4.712;.2478,-1.779,3.2799;-1.3632,-2.2129,3.9576;-1.3415,-.3407,2.8383;-1.4744,-.7677,1.8248;-.6562,.5227,2.7178;-2.6975,.1609,3.3487;-3.4236,-.6703,3.3367;-3.0645,.9336,2.6477;-2.6783,.7112,4.7728;-3.4978,1.441,4.9247;-1.7489,1.2747,4.9708;-2.9024,-.3503,5.8603;-2.6584,-.9431,8.3152;-3.4259,-1.6996,8.0716;-2.9893,-.4384,9.2485;-1.3383,-1.6719,8.6198;-1.4406,-2.2556,9.5607;-.5516,-.9129,8.807;-.8979,-2.611,7.4983;-.8075,-2.0308,6.5635;-1.7087,-3.3349,7.3064;.4064,-3.3687,7.7597;.5568,-4.1057,6.9428;.3097,-3.9626,8.6881;1.6448,-2.4718,7.8514;1.5876,-1.7894,8.7154;2.5712,-3.0664,7.9579;1.7397,-1.8498,6.9363;-3.47,-1.4212,5.5513;-2.6013,.0463,7.1833;-1.9233,.9008,7.3075;-7.3359,1.6916,8.5326;-7.3044,1.1003,9.4674;-8.3648,2.0785,8.4126;-6.6635,2.5582,8.6581;-6.9059,.8497,7.3316;-7.6341,.0312,7.1742;-6.921,1.4784,6.4244;-5.4988,.2585,7.4615;-5.3008,-.4123,6.6041;-5.4258,-.3626,8.3736;-4.4354,1.36,7.4983;-4.4804,2.2998,6.6983;-3.9668,1.5147,8.5042;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724445473636</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">0.007537622076 0.001153500023 0.032385110321 0.008511476444</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">-0.009063967 -0.003434428 0.000141688 0.000316285 0.000481200 0.000796771 0.001097428 0.001432337 0.001851713 0.002177518 0.002929150 0.003392905 0.004040913 0.004354369 0.004561095 0.005095506 0.005837672 0.006769897 0.007256888 0.009117923 0.010641520 0.011869936 0.014065762 0.014257674 0.017971074 0.019213429 0.022125037 0.022969505 0.026117833 0.031770807 0.033457678 0.034023496 0.035893964 0.042168237 0.044821847 0.046397127 0.046813748 0.049310834 0.050145064 0.050754208 0.051205483 0.052610648 0.053157013 0.054073545 0.055022247 0.056874426 0.057828927 0.058731201 0.059723443 0.070077943 0.071080466 0.071643598 0.073328083 0.073544712 0.075573681 0.077779668 0.079087058 0.081944372 0.083495087 0.089218607 0.090637124 0.096411584 0.098804280 0.101498919 0.107050051 0.109389707 0.112033021 0.114883470 0.115575919 0.130313770 0.131377627 0.138231183 0.139836467 0.141087170 0.147745180 0.153248784 0.159994883 0.170325842 0.174654091 0.177574482 0.178149530 0.186009566 0.199420748 0.203547305 0.213457658 0.216346604 0.217302985 0.240082374 0.253613009 0.258345656 0.302049290 0.313323494 0.354670926 0.377569606 0.415342191 0.460509098 0.495222156 0.514651150 0.575607940 0.626336095 0.628811559 0.651991647 0.673382018 0.737241982 0.747513181 0.756634003 0.761450707 0.777768019 0.778187834 0.779857192 0.786537492 0.788579507 0.799691566 0.803619063 0.815612007 0.817369604 0.823626994 0.840708524 0.842534698 0.856592940 0.858877036 0.868162188 0.892863385 0.893812553 0.899752013 0.907775110 0.911132012 0.915740506 0.922844133 0.967157249 1.355011672 1.445517339</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66904035" y3="-1.37425272" z3="3.7483659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39886508" y3="-0.92586585" z3="4.72000097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25538012" y3="-1.77261246" z3="3.28953059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35435245" y3="-2.21005513" z3="3.96757661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33919422" y3="-0.34000582" z3="2.84441835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4737219" y3="-0.77065385" z3="1.8323864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65632171" y3="0.52492251" z3="2.7202291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.69588342" y3="0.15957825" z3="3.35541418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.42087332" y3="-0.6733119" z3="3.34339537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.065418" y3="0.93174603" z3="2.65445774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67640361" y3="0.7099638" z3="4.77971065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49963011" y3="1.43907374" z3="4.93341385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74696203" y3="1.27708971" z3="4.97945256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90173014" y3="-0.35020018" z3="5.86666252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65915063" y3="-0.94069165" z3="8.32281281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42753584" y3="-1.69726977" z3="8.08238224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98513518" y3="-0.43700185" z3="9.25806991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33683192" y3="-1.67008764" z3="8.62016007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43408954" y3="-2.25034135" z3="9.56344491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54860492" y3="-0.91210135" z3="8.80047614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.90814922" y3="-2.61509716" z3="7.49684462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82717558" y3="-2.03859253" z3="6.56004965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.72190249" y3="-3.34415453" z3="7.31943015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40253691" y3="-3.36781794" z3="7.74495418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55357771" y3="-4.09420491" z3="6.9305611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.32285481" y3="-3.96081647" z3="8.6810255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.63781777" y3="-2.47421559" z3="7.82742183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59051982" y3="-1.78663191" z3="8.6920932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56340627" y3="-3.07074217" z3="7.92554061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73553371" y3="-1.85137007" z3="6.92866674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46503792" y3="-1.42300453" z3="5.55946684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61054876" y3="0.0525801" z3="7.1928357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92626786" y3="0.90191514" z3="7.31464821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33970377" y3="1.69948798" z3="8.516842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3145013" y3="1.11879466" z3="9.45884395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36878295" y3="2.08432347" z3="8.3847624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66839751" y3="2.56797055" z3="8.63660114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90127446" y3="0.84453664" z3="7.32762064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62944564" y3="0.02500577" z3="7.17397997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.91108886" y3="1.46402362" z3="6.41389985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.496018" y3="0.25267109" z3="7.47031772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29747757" y3="-0.42360405" z3="6.61877957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43007404" y3="-0.36189484" z3="8.38681879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42607025" y3="1.34935576" z3="7.50215098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4756586" y3="2.29066043" z3="6.69974456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96827681" y3="1.5133552" z3="8.51162748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.669,-1.3743,3.7484;-.3989,-.9259,4.72;.2554,-1.7726,3.2895;-1.3544,-2.2101,3.9676;-1.3392,-.34,2.8444;-1.4737,-.7707,1.8324;-.6563,.5249,2.7202;-2.6959,.1596,3.3554;-3.4209,-.6733,3.3434;-3.0654,.9317,2.6545;-2.6764,.71,4.7797;-3.4996,1.4391,4.9334;-1.747,1.2771,4.9795;-2.9017,-.3502,5.8667;-2.6592,-.9407,8.3228;-3.4275,-1.6973,8.0824;-2.9851,-.437,9.2581;-1.3368,-1.6701,8.6202;-1.4341,-2.2503,9.5634;-.5486,-.9121,8.8005;-.9081,-2.6151,7.4968;-.8272,-2.0386,6.56;-1.7219,-3.3442,7.3194;.4025,-3.3678,7.745;.5536,-4.0942,6.9306;.3229,-3.9608,8.681;1.6378,-2.4742,7.8274;1.5905,-1.7866,8.6921;2.5634,-3.0707,7.9255;1.7355,-1.8514,6.9287;-3.465,-1.423,5.5595;-2.6105,.0526,7.1928;-1.9263,.9019,7.3146;-7.3397,1.6995,8.5168;-7.3145,1.1188,9.4588;-8.3688,2.0843,8.3848;-6.6684,2.568,8.6366;-6.9013,.8445,7.3276;-7.6294,.025,7.174;-6.9111,1.464,6.4139;-5.496,.2527,7.4703;-5.2975,-.4236,6.6188;-5.4301,-.3619,8.3868;-4.4261,1.3494,7.5022;-4.4757,2.2907,6.6997;-3.9683,1.5134,8.5116;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724421590141</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">0.010548501103 0.001509428425 0.037775719926 0.008511623817</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">-0.011045310 -0.004058073 0.000141825 0.000320342 0.000482382 0.000797526 0.001097722 0.001436577 0.001943505 0.002206724 0.002957893 0.003395886 0.004041926 0.004353892 0.004607020 0.005098944 0.005870680 0.006770567 0.007271119 0.009122837 0.011382749 0.012406245 0.014084462 0.014260509 0.018084710 0.019372220 0.022274005 0.022984379 0.026129175 0.031770646 0.033459106 0.034023531 0.035897540 0.042169316 0.044890057 0.046440114 0.046819863 0.049436572 0.050315083 0.050754284 0.051243590 0.052616670 0.053303259 0.054096927 0.055065650 0.056883336 0.057865583 0.058720878 0.059723440 0.070253347 0.071081600 0.071733112 0.073380234 0.073656341 0.075606794 0.077929294 0.079133631 0.081940547 0.083505455 0.089445167 0.090740382 0.096427688 0.098936345 0.101524832 0.107080867 0.109565697 0.112035136 0.115125912 0.115957339 0.130579759 0.131454935 0.138412307 0.139849760 0.142022716 0.147862547 0.153393518 0.160087860 0.170396333 0.174656094 0.178050353 0.180422034 0.186008471 0.202196636 0.203546936 0.213801711 0.216970770 0.217863745 0.240240955 0.253703590 0.258442123 0.302259205 0.313591471 0.354787640 0.377662202 0.415394114 0.460510832 0.495227157 0.514774383 0.575705615 0.626472642 0.628818172 0.652348855 0.673389639 0.737243916 0.747532182 0.756651770 0.761454956 0.777887245 0.778877554 0.780069921 0.786537591 0.788578973 0.799692764 0.804047870 0.815687768 0.822019347 0.827572276 0.840707781 0.842554193 0.857775499 0.859548353 0.868197834 0.892868154 0.893812934 0.899944495 0.907835824 0.911131421 0.915740439 0.923002734 0.967211716 1.355106165 1.445580787</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66800601" y3="-1.37332931" z3="3.75347671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39857746" y3="-0.92708498" z3="4.72570206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25596017" y3="-1.77167045" z3="3.29425743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35440803" y3="-2.20777426" z3="3.97130816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33560384" y3="-0.33810106" z3="2.85160389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.46829869" y3="-0.76674353" z3="1.83893256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65215473" y3="0.52559296" z3="2.72973939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.6939473" y3="0.16007047" z3="3.36103906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41667981" y3="-0.6755194" z3="3.35049358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06548494" y3="0.93018469" z3="2.65818486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67820699" y3="0.71373338" z3="4.78510775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.5059425" y3="1.43954884" z3="4.93295672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75127276" y3="1.28659955" z3="4.9852654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89897127" y3="-0.34927044" z3="5.87294553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65121857" y3="-0.94259416" z3="8.32753444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42541077" y3="-1.69530582" z3="8.09002162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97409539" y3="-0.43299507" z3="9.26202841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33249822" y3="-1.67801035" z3="8.6246888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42969306" y3="-2.25979649" z3="9.56378852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54488106" y3="-0.92329613" z3="8.8060814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.90665133" y3="-2.62074818" z3="7.50210073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83346284" y3="-2.04447064" z3="6.56502924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.71847425" y3="-3.34722688" z3="7.32630454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40528388" y3="-3.37203198" z3="7.74467541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54494529" y3="-4.11020858" z3="6.92869546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.32976863" y3="-3.96154571" z3="8.67908738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.64062097" y3="-2.47201187" z3="7.8124894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59480098" y3="-1.78517787" z3="8.67274946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56822753" y3="-3.06570617" z3="7.9051831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71730623" y3="-1.85473198" z3="6.89089102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47163588" y3="-1.41826951" z3="5.5639892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59029002" y3="0.04299146" z3="7.19314166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91752765" y3="0.90171927" z3="7.31847352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34978346" y3="1.70427569" z3="8.5006182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.32778968" y3="1.13203421" z3="9.44728257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37710568" y3="2.08722831" z3="8.36185322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67985139" y3="2.57412096" z3="8.6152645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.9053581" y3="0.83957673" z3="7.3217182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62907076" y3="0.01555785" z3="7.17278388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.91267441" y3="1.45018051" z3="6.40212821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49757434" y3="0.25609561" z3="7.47823012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28575097" y3="-0.42774733" z3="6.63361112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43092579" y3="-0.35024148" z3="8.40113154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44155794" y3="1.36440038" z3="7.51223078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48747176" y3="2.30031541" z3="6.70990636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96257485" y3="1.51783959" z3="8.51316311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.668,-1.3733,3.7535;-.3986,-.9271,4.7257;.256,-1.7717,3.2943;-1.3544,-2.2078,3.9713;-1.3356,-.3381,2.8516;-1.4683,-.7667,1.8389;-.6522,.5256,2.7297;-2.6939,.1601,3.361;-3.4167,-.6755,3.3505;-3.0655,.9302,2.6582;-2.6782,.7137,4.7851;-3.5059,1.4395,4.933;-1.7513,1.2866,4.9853;-2.899,-.3493,5.8729;-2.6512,-.9426,8.3275;-3.4254,-1.6953,8.09;-2.9741,-.433,9.262;-1.3325,-1.678,8.6247;-1.4297,-2.2598,9.5638;-.5449,-.9233,8.8061;-.9067,-2.6207,7.5021;-.8335,-2.0445,6.565;-1.7185,-3.3472,7.3263;.4053,-3.372,7.7447;.5449,-4.1102,6.9287;.3298,-3.9615,8.6791;1.6406,-2.472,7.8125;1.5948,-1.7852,8.6727;2.5682,-3.0657,7.9052;1.7173,-1.8547,6.8909;-3.4716,-1.4183,5.564;-2.5903,.043,7.1931;-1.9175,.9017,7.3185;-7.3498,1.7043,8.5006;-7.3278,1.132,9.4473;-8.3771,2.0872,8.3619;-6.6799,2.5741,8.6153;-6.9054,.8396,7.3217;-7.6291,.0156,7.1728;-6.9127,1.4502,6.4021;-5.4976,.2561,7.4782;-5.2858,-.4277,6.6336;-5.4309,-.3502,8.4011;-4.4416,1.3644,7.5122;-4.4875,2.3003,6.7099;-3.9626,1.5178,8.5132;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724460764256</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">0.007494255962 0.001286822423 0.029243372635 0.008511538841</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">-0.015528550 -0.001558839 0.000149197 0.000329533 0.000483547 0.000836184 0.001107243 0.001453959 0.002022063 0.002230549 0.002968272 0.003398004 0.004041648 0.004398158 0.004698083 0.005099620 0.005963464 0.006772178 0.007278446 0.009149259 0.011443999 0.012663337 0.014099884 0.014344927 0.018074060 0.019544012 0.022437147 0.023029388 0.026130012 0.031770769 0.033459537 0.034023410 0.035906438 0.042168463 0.044909014 0.046438374 0.046824579 0.049537764 0.050344550 0.050758239 0.051240480 0.052614920 0.053298971 0.054093138 0.055070296 0.056883490 0.057860132 0.058783082 0.059746615 0.070645656 0.071081101 0.071788847 0.073404514 0.073924132 0.075651256 0.078226875 0.079124238 0.081961224 0.083503461 0.089459176 0.090842593 0.096427450 0.099014311 0.101546610 0.107116465 0.109627413 0.112035958 0.115180683 0.116265890 0.130689147 0.131498851 0.138417368 0.139848937 0.142296428 0.147853454 0.153389767 0.160097383 0.170415226 0.174713996 0.178071447 0.181956856 0.186104852 0.203499653 0.205578398 0.214063226 0.217010612 0.219325056 0.240538661 0.253717196 0.258456706 0.302301249 0.313599780 0.355333370 0.377778834 0.415395998 0.460521930 0.495250528 0.514904965 0.576406167 0.626724050 0.628838071 0.652343283 0.673391470 0.737247520 0.747629160 0.756662008 0.761471362 0.777891416 0.778952835 0.780152367 0.786539990 0.788673962 0.799761564 0.804142725 0.815687534 0.822283198 0.831986584 0.840714653 0.842558836 0.858482702 0.862737160 0.868237532 0.892876174 0.893818862 0.900288025 0.907875592 0.911133226 0.915739931 0.923719536 0.967421085 1.355285125 1.445736382</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66533441" y3="-1.36853389" z3="3.75922581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.395255" y3="-0.91902072" z3="4.73075607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25981448" y3="-1.76471982" z3="3.29971655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34820231" y3="-2.20687991" z3="3.97905361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33860786" y3="-0.33576139" z3="2.85600523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.47231932" y3="-0.76649068" z3="1.84410437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.6570726" y3="0.53022645" z3="2.73136734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.69540283" y3="0.16222605" z3="3.36832994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41949287" y3="-0.67053969" z3="3.3580545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06549904" y3="0.93344556" z3="2.66774078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67464189" y3="0.71272774" z3="4.79203347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49231566" y3="1.4432676" z3="4.94750692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74413187" y3="1.27354652" z3="4.98945555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89947777" y3="-0.34690651" z3="5.87951784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65225581" y3="-0.93812925" z3="8.33513618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4253451" y3="-1.69085465" z3="8.09875189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97109036" y3="-0.43286643" z3="9.2716332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3319258" y3="-1.67376004" z3="8.6255587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42452132" y3="-2.25067338" z3="9.57168281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53774168" y3="-0.9190279" z3="8.79673321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.91459305" y3="-2.62383931" z3="7.50316923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84866205" y3="-2.05348578" z3="6.56003478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.72742239" y3="-3.35566269" z3="7.34008358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39950481" y3="-3.37307651" z3="7.73867508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5341784" y3="-4.11474498" z3="6.92654898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33232632" y3="-3.95722895" z3="8.67776106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.63633142" y3="-2.47339508" z3="7.78899797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60252451" y3="-1.77621443" z3="8.64749985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56394941" y3="-3.06751291" z3="7.87906017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71373686" y3="-1.86070765" z3="6.87353931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46490591" y3="-1.4193451" z3="5.5732737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60354773" y3="0.05426954" z3="7.20458456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.921349" y3="0.9050355" z3="7.3262879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35373495" y3="1.70850378" z3="8.48473107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33863615" y3="1.14537658" z3="9.43751162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38243641" y3="2.08771563" z3="8.33260985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68618099" y3="2.58098119" z3="8.59624891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8984883" y3="0.83347187" z3="7.3165674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6217825" y3="0.00846476" z3="7.16942044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.90034874" y3="1.43640307" z3="6.39198634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49305932" y3="0.24933025" z3="7.48483507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28204579" y3="-0.43755382" z3="6.64476937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43532593" y3="-0.35267223" z3="8.41028449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.427471" y3="1.35006801" z3="7.51464196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47897886" y3="2.28948241" z3="6.71051061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96673245" y3="1.51551744" z3="8.52189098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6653,-1.3685,3.7592;-.3953,-.919,4.7308;.2598,-1.7647,3.2997;-1.3482,-2.2069,3.9791;-1.3386,-.3358,2.856;-1.4723,-.7665,1.8441;-.6571,.5302,2.7314;-2.6954,.1622,3.3683;-3.4195,-.6705,3.3581;-3.0655,.9334,2.6677;-2.6746,.7127,4.792;-3.4923,1.4433,4.9475;-1.7441,1.2735,4.9895;-2.8995,-.3469,5.8795;-2.6523,-.9381,8.3351;-3.4253,-1.6909,8.0988;-2.9711,-.4329,9.2716;-1.3319,-1.6738,8.6256;-1.4245,-2.2507,9.5717;-.5377,-.919,8.7967;-.9146,-2.6238,7.5032;-.8487,-2.0535,6.56;-1.7274,-3.3557,7.3401;.3995,-3.3731,7.7387;.5342,-4.1147,6.9265;.3323,-3.9572,8.6778;1.6363,-2.4734,7.789;1.6025,-1.7762,8.6475;2.5639,-3.0675,7.8791;1.7137,-1.8607,6.8735;-3.4649,-1.4193,5.5733;-2.6035,.0543,7.2046;-1.9213,.905,7.3263;-7.3537,1.7085,8.4847;-7.3386,1.1454,9.4375;-8.3824,2.0877,8.3326;-6.6862,2.581,8.5962;-6.8985,.8335,7.3166;-7.6218,.0085,7.1694;-6.9003,1.4364,6.392;-5.4931,.2493,7.4848;-5.282,-.4376,6.6448;-5.4353,-.3527,8.4103;-4.4275,1.3501,7.5146;-4.479,2.2895,6.7105;-3.9667,1.5155,8.5219;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724478235060</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">0.004523114722 0.000802538084 0.039370641334 0.008514016230</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">-0.016474522 -0.001467999 0.000156892 0.000362409 0.000491528 0.000840525 0.001103418 0.001479445 0.002066379 0.002308959 0.003085462 0.003476019 0.004049677 0.004510067 0.004763551 0.005105219 0.006005136 0.006770932 0.007364667 0.009298892 0.011442490 0.012690635 0.014100556 0.014516980 0.018094227 0.019653024 0.022543515 0.023099791 0.026130438 0.031772184 0.033458851 0.034023392 0.035941150 0.042176009 0.044908246 0.046449403 0.046829117 0.049557562 0.050344047 0.050759850 0.051252533 0.052614369 0.053328246 0.054123329 0.055072402 0.056885113 0.057932122 0.058856697 0.059770950 0.070950237 0.071081435 0.071782233 0.073421550 0.074087244 0.075670578 0.078536748 0.079492351 0.082003265 0.083504623 0.089509479 0.090843363 0.096432796 0.099011599 0.101547202 0.107134619 0.109629944 0.112037594 0.115183046 0.116274108 0.130694243 0.131494449 0.138460852 0.139853054 0.142336253 0.148101714 0.153409297 0.160097664 0.170413869 0.174781146 0.178082245 0.182180053 0.186334470 0.203497464 0.206436882 0.214141497 0.217019163 0.219221822 0.240480595 0.253717769 0.258532502 0.302321048 0.313782655 0.355620351 0.377859856 0.415421545 0.460574125 0.495279925 0.514901257 0.576847460 0.626932805 0.628850274 0.652425013 0.673544203 0.737263015 0.747648788 0.756661845 0.761603840 0.777937472 0.778959793 0.780151337 0.786546374 0.788882922 0.799935121 0.804200343 0.815692153 0.822289295 0.832018546 0.840743168 0.842579240 0.858521734 0.863431884 0.869628861 0.892876241 0.893826472 0.900282471 0.908310838 0.911132559 0.915740579 0.924043848 0.967678583 1.355556818 1.445868830</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66332763" y3="-1.36952356" z3="3.76462247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39403999" y3="-0.92482803" z3="4.73693475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26124103" y3="-1.76489923" z3="3.30384184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34711173" y3="-2.20601433" z3="3.98116975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33510547" y3="-0.33555554" z3="2.86396848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.46962944" y3="-0.76524546" z3="1.85194423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65375792" y3="0.52985635" z3="2.73986338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.69245609" y3="0.16104603" z3="3.37659682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41498172" y3="-0.67449858" z3="3.3676092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06608471" y3="0.93092329" z3="2.67478594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67249882" y3="0.71423911" z3="4.80024439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4991376" y3="1.44159352" z3="4.95197734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74396745" y3="1.28578203" z3="4.99883426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89400685" y3="-0.34640986" z3="5.88836218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64900476" y3="-0.93638805" z3="8.34418878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42635375" y3="-1.68691883" z3="8.11198586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9627786" y3="-0.42753144" z3="9.28138961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32989353" y3="-1.67644725" z3="8.62982009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4199649" y3="-2.25262673" z3="9.57465977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53486505" y3="-0.92443507" z3="8.79812166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.92146398" y3="-2.62756883" z3="7.50600333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.86289313" y3="-2.05815834" z3="6.56523717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73485977" y3="-3.35720866" z3="7.34970838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39716201" y3="-3.37406758" z3="7.72933739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5285783" y3="-4.1097488" z3="6.91781665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.34317206" y3="-3.95730292" z3="8.67134398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.63081798" y3="-2.47127696" z3="7.76806388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60344087" y3="-1.78641945" z3="8.62857438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56690224" y3="-3.0581224" z3="7.83968953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.68664573" y3="-1.85463684" z3="6.85166954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45930885" y3="-1.41901978" z3="5.58137003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59798549" y3="0.053498" z3="7.21188423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9203878" y3="0.90857701" z3="7.33505937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35806179" y3="1.71270707" z3="8.4665334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34671789" y3="1.15776474" z3="9.42385218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38539891" y3="2.08964847" z3="8.30737075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69180438" y3="2.58656977" z3="8.57321077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89650796" y3="0.82846565" z3="7.30857861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61813279" y3="0.00193115" z3="7.1639156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89232491" y3="1.4236846" z3="6.37913107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4914005" y3="0.24700038" z3="7.49103278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27320325" y3="-0.44846953" z3="6.65823819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43725721" y3="-0.34673511" z3="8.4228829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42991982" y3="1.35200693" z3="7.52129674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47949818" y3="2.28930113" z3="6.71717573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96583642" y3="1.51591812" z3="8.52799085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6633,-1.3695,3.7646;-.394,-.9248,4.7369;.2612,-1.7649,3.3038;-1.3471,-2.206,3.9812;-1.3351,-.3356,2.864;-1.4696,-.7652,1.8519;-.6538,.5299,2.7399;-2.6925,.161,3.3766;-3.415,-.6745,3.3676;-3.0661,.9309,2.6748;-2.6725,.7142,4.8002;-3.4991,1.4416,4.952;-1.744,1.2858,4.9988;-2.894,-.3464,5.8884;-2.649,-.9364,8.3442;-3.4264,-1.6869,8.112;-2.9628,-.4275,9.2814;-1.3299,-1.6764,8.6298;-1.42,-2.2526,9.5747;-.5349,-.9244,8.7981;-.9215,-2.6276,7.506;-.8629,-2.0582,6.5652;-1.7349,-3.3572,7.3497;.3972,-3.3741,7.7293;.5286,-4.1097,6.9178;.3432,-3.9573,8.6713;1.6308,-2.4713,7.7681;1.6034,-1.7864,8.6286;2.5669,-3.0581,7.8397;1.6866,-1.8546,6.8517;-3.4593,-1.419,5.5814;-2.598,.0535,7.2119;-1.9204,.9086,7.3351;-7.3581,1.7127,8.4665;-7.3467,1.1578,9.4239;-8.3854,2.0896,8.3074;-6.6918,2.5866,8.5732;-6.8965,.8285,7.3086;-7.6181,.0019,7.1639;-6.8923,1.4237,6.3791;-5.4914,.247,7.491;-5.2732,-.4485,6.6582;-5.4373,-.3467,8.4229;-4.4299,1.352,7.5213;-4.4795,2.2893,6.7172;-3.9658,1.5159,8.528;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724469066188</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">0.005520674470 0.000929272745 0.031182258980 0.008510789487</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">-0.016724176 -0.002492889 0.000157335 0.000398667 0.000491422 0.000840096 0.001111759 0.001492916 0.002070876 0.002299118 0.003188062 0.003786878 0.004201480 0.004741279 0.004936169 0.005112222 0.006018145 0.006773892 0.007445012 0.009343955 0.011511999 0.012697724 0.014100009 0.014585173 0.018088174 0.019742446 0.022575700 0.023239420 0.026137877 0.031772106 0.033473431 0.034023294 0.035973428 0.042194104 0.044909563 0.046448444 0.046834232 0.049556124 0.050344434 0.050763446 0.051256679 0.052613404 0.053368643 0.054131848 0.055071394 0.056884781 0.057989496 0.058855758 0.059789550 0.071056387 0.071165037 0.071807452 0.073479508 0.074114339 0.075677099 0.078616175 0.080984677 0.081997760 0.083512329 0.090104368 0.090953804 0.096477572 0.099036544 0.101548384 0.107156300 0.109648692 0.112037360 0.115185197 0.116273456 0.130715644 0.131508908 0.138824634 0.139851980 0.142404929 0.148534818 0.153411890 0.160124504 0.170415493 0.174821300 0.178088881 0.182222133 0.186618618 0.203501994 0.206464926 0.214141184 0.217023390 0.219308749 0.240459771 0.253722644 0.258572812 0.302366754 0.313937699 0.355895047 0.377864782 0.415421001 0.460844202 0.495293423 0.514949887 0.576894961 0.627035663 0.628867502 0.652471964 0.673823187 0.737266293 0.747662370 0.756661828 0.762114043 0.777957240 0.778959750 0.780164463 0.786550708 0.789028740 0.800039893 0.804377537 0.815700765 0.822316012 0.832024373 0.840749740 0.842652808 0.858521301 0.863502237 0.871937046 0.892909603 0.893827882 0.900477549 0.909830687 0.911131721 0.915740334 0.924145777 0.967791774 1.355688120 1.445897032</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66233239" y3="-1.37001162" z3="3.76830427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39288279" y3="-0.9249298" z3="4.74218513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26255741" y3="-1.76443526" z3="3.30707699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34575335" y3="-2.20862935" z3="3.98389996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33355047" y3="-0.33290432" z3="2.87029646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4669103" y3="-0.75871564" z3="1.85675523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65112091" y3="0.53198309" z3="2.74994509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.69081517" y3="0.1633808" z3="3.38391992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41273757" y3="-0.67214118" z3="3.37474634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06415937" y3="0.93322228" z3="2.68285309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.67158267" y3="0.71637128" z3="4.80770827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49542768" y3="1.44337226" z3="4.96204181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74364585" y3="1.28525669" z3="5.00606037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89242463" y3="-0.34409245" z3="5.89541632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6476771" y3="-0.9340318" z3="8.35196868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42672724" y3="-1.6840181" z3="8.12378894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95611977" y3="-0.42568525" z3="9.29092431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3273741" y3="-1.67421993" z3="8.6305809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41178807" y3="-2.24832391" z3="9.5783742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5307409" y3="-0.92214258" z3="8.79236551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.92618556" y3="-2.62864354" z3="7.5071124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.88094346" y3="-2.06434267" z3="6.55803842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74015374" y3="-3.36443234" z3="7.36383407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39426869" y3="-3.37187393" z3="7.72517394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51231598" y3="-4.12613416" z3="6.91652922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.34510625" y3="-3.94771129" z3="8.66954239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.62724416" y3="-2.4691603" z3="7.74465952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60748107" y3="-1.76087634" z3="8.59739212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.55376597" y3="-3.06268301" z3="7.82231301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.68483639" y3="-1.86424259" z3="6.82188094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45218995" y3="-1.41908611" z3="5.58850556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60249137" y3="0.05858068" z3="7.22119525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92250026" y3="0.91134905" z3="7.34431085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36091532" y3="1.71571929" z3="8.44983379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35512232" y3="1.16833798" z3="9.41158632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38762275" y3="2.090952" z3="8.28136024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69523599" y3="2.59032818" z3="8.55280414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89212265" y3="0.82236472" z3="7.30183643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6131902" y3="-0.00529366" z3="7.1586764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88179317" y3="1.41063527" z3="6.36788562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48877972" y3="0.24140679" z3="7.49811711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26623636" y3="-0.45938337" z3="6.67137314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4425245" y3="-0.34625118" z3="8.43427422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42459312" y3="1.34483858" z3="7.52826091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47719531" y3="2.28411361" z3="6.72423632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96797863" y3="1.51263936" z3="8.53794416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6623,-1.37,3.7683;-.3929,-.9249,4.7422;.2626,-1.7644,3.3071;-1.3458,-2.2086,3.9839;-1.3336,-.3329,2.8703;-1.4669,-.7587,1.8568;-.6511,.532,2.7499;-2.6908,.1634,3.3839;-3.4127,-.6721,3.3747;-3.0642,.9332,2.6829;-2.6716,.7164,4.8077;-3.4954,1.4434,4.962;-1.7436,1.2853,5.0061;-2.8924,-.3441,5.8954;-2.6477,-.934,8.352;-3.4267,-1.684,8.1238;-2.9561,-.4257,9.2909;-1.3274,-1.6742,8.6306;-1.4118,-2.2483,9.5784;-.5307,-.9221,8.7924;-.9262,-2.6286,7.5071;-.8809,-2.0643,6.558;-1.7402,-3.3644,7.3638;.3943,-3.3719,7.7252;.5123,-4.1261,6.9165;.3451,-3.9477,8.6695;1.6272,-2.4692,7.7447;1.6075,-1.7609,8.5974;2.5538,-3.0627,7.8223;1.6848,-1.8642,6.8219;-3.4522,-1.4191,5.5885;-2.6025,.0586,7.2212;-1.9225,.9113,7.3443;-7.3609,1.7157,8.4498;-7.3551,1.1683,9.4116;-8.3876,2.091,8.2814;-6.6952,2.5903,8.5528;-6.8921,.8224,7.3018;-7.6132,-.0053,7.1587;-6.8818,1.4106,6.3679;-5.4888,.2414,7.4981;-5.2662,-.4594,6.6714;-5.4425,-.3463,8.4343;-4.4246,1.3448,7.5283;-4.4772,2.2841,6.7242;-3.968,1.5126,8.5379;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724446737145</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">0.007672987005 0.001226157443 0.036037431833 0.008513865239</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">-0.017138451 -0.003469107 0.000174053 0.000423251 0.000496558 0.000843877 0.001129343 0.001491616 0.002073284 0.002320122 0.003183629 0.003825101 0.004319226 0.004811961 0.005078038 0.005382106 0.006056213 0.006773919 0.007430771 0.009347147 0.011595277 0.012722660 0.014122536 0.014593002 0.018214570 0.019788844 0.022583573 0.023431408 0.026208919 0.031774576 0.033521813 0.034025627 0.035971334 0.042199004 0.044914771 0.046458476 0.046833581 0.049592063 0.050344771 0.050764624 0.051258931 0.052620058 0.053374498 0.054132282 0.055074886 0.056880454 0.057998011 0.058866791 0.059793058 0.071054940 0.071317767 0.071851971 0.073584620 0.074135253 0.075682828 0.078629042 0.081973559 0.082846037 0.083561039 0.090475098 0.092681242 0.096623670 0.099256616 0.101548347 0.107155419 0.109740662 0.112037483 0.115187956 0.116273423 0.130905389 0.131627754 0.139657650 0.139926439 0.142798117 0.148994334 0.153417117 0.160134687 0.170421332 0.174816975 0.178087842 0.182275806 0.186722624 0.203513089 0.206480301 0.214153913 0.217024797 0.219450503 0.240516732 0.253729185 0.258601912 0.302368994 0.313944686 0.355908631 0.377864834 0.415546708 0.461347950 0.495294584 0.515051807 0.577022434 0.627047766 0.628868076 0.652479386 0.674122921 0.737270434 0.747680756 0.756664602 0.763288234 0.777958845 0.779002656 0.780174231 0.786550991 0.789029883 0.800056548 0.805217718 0.815709187 0.822392588 0.832107478 0.840749731 0.842687974 0.858616975 0.863509579 0.875030730 0.892919364 0.893855970 0.900994776 0.911127781 0.913190420 0.915740580 0.924170470 0.967843704 1.355688750 1.445898277</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66060838" y3="-1.36829881" z3="3.7766881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39202198" y3="-0.92507953" z3="4.75123883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26507691" y3="-1.76219166" z3="3.31622847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34372771" y3="-2.20750951" z3="3.98996313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.33277111" y3="-0.33106527" z3="2.87697245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4664113" y3="-0.75850189" z3="1.86296273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.65093764" y3="0.53555297" z3="2.7561461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.68956009" y3="0.16597962" z3="3.39020949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.4128579" y3="-0.66766074" z3="3.38086386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06125156" y3="0.93671955" z3="2.68968133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66703795" y3="0.71659579" z3="4.81380297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48500045" y3="1.44783155" z3="4.96934567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73606195" y3="1.27754864" z3="5.01039098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89196091" y3="-0.34260314" z3="5.90149193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64452751" y3="-0.93202254" z3="8.35838151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42398162" y3="-1.68105956" z3="8.13198321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95101388" y3="-0.42300185" z3="9.29677814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32545333" y3="-1.67488275" z3="8.63487882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40679411" y3="-2.2450309" z3="9.58441821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52605205" y3="-0.923737" z3="8.78889453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93369045" y3="-2.63723182" z3="7.51304371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.89180298" y3="-2.07814831" z3="6.56582762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74706954" y3="-3.37137087" z3="7.3782867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39040959" y3="-3.37776444" z3="7.72067858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50989742" y3="-4.12034301" z3="6.91777211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.35887829" y3="-3.94757688" z3="8.67509378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.62312958" y3="-2.46742766" z3="7.71961487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60874388" y3="-1.76671927" z3="8.56814502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56038056" y3="-3.05253027" z3="7.78627558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66238134" y3="-1.86736521" z3="6.7898153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45502915" y3="-1.41591898" z3="5.59486391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59960682" y3="0.05928959" z3="7.22646606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92078782" y3="0.91330056" z3="7.34874086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36783449" y3="1.71911202" z3="8.43384683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36763449" y3="1.17991045" z3="9.40055198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39401406" y3="2.09198551" z3="8.25517864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70357061" y3="2.59513287" z3="8.53357264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89081508" y3="0.81704955" z3="7.29587435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60992018" y3="-0.0124921" z3="7.15430788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87576702" y3="1.3983438" z3="6.35774881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48805581" y3="0.23968545" z3="7.50424609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26014289" y3="-0.46403603" z3="6.68236631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44674528" y3="-0.34347782" z3="8.44272041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42564542" y3="1.34504542" z3="7.53535848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47875" y3="2.28454387" z3="6.73185211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.96795286" y3="1.51187682" z3="8.54431915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6606,-1.3683,3.7767;-.392,-.9251,4.7512;.2651,-1.7622,3.3162;-1.3437,-2.2075,3.99;-1.3328,-.3311,2.877;-1.4664,-.7585,1.863;-.6509,.5356,2.7561;-2.6896,.166,3.3902;-3.4129,-.6677,3.3809;-3.0613,.9367,2.6897;-2.667,.7166,4.8138;-3.485,1.4478,4.9693;-1.7361,1.2775,5.0104;-2.892,-.3426,5.9015;-2.6445,-.932,8.3584;-3.424,-1.6811,8.132;-2.951,-.423,9.2968;-1.3255,-1.6749,8.6349;-1.4068,-2.245,9.5844;-.5261,-.9237,8.7889;-.9337,-2.6372,7.513;-.8918,-2.0781,6.5658;-1.7471,-3.3714,7.3783;.3904,-3.3778,7.7207;.5099,-4.1203,6.9178;.3589,-3.9476,8.6751;1.6231,-2.4674,7.7196;1.6087,-1.7667,8.5681;2.5604,-3.0525,7.7863;1.6624,-1.8674,6.7898;-3.455,-1.4159,5.5949;-2.5996,.0593,7.2265;-1.9208,.9133,7.3487;-7.3678,1.7191,8.4338;-7.3676,1.1799,9.4006;-8.394,2.092,8.2552;-6.7036,2.5951,8.5336;-6.8908,.817,7.2959;-7.6099,-.0125,7.1543;-6.8758,1.3983,6.3577;-5.4881,.2397,7.5042;-5.2601,-.464,6.6824;-5.4467,-.3435,8.4427;-4.4256,1.345,7.5354;-4.4787,2.2845,6.7319;-3.968,1.5119,8.5443;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724434604156</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">0.009260693617 0.001425852480 0.036274675281 0.008512044120</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">-0.017429849 -0.004324978 0.000173813 0.000425066 0.000521713 0.000847477 0.001164782 0.001511663 0.002082533 0.002380044 0.003182652 0.003825992 0.004313094 0.004880407 0.005084486 0.005371631 0.006177700 0.006776357 0.007490310 0.009373954 0.011630387 0.012723170 0.014120430 0.014829499 0.018450224 0.019783512 0.022590405 0.023521073 0.026265098 0.031773827 0.033530668 0.034026107 0.035973935 0.042203578 0.044948003 0.046454265 0.046837042 0.049670837 0.050454040 0.050778797 0.051292440 0.052616820 0.053375764 0.054132133 0.055082122 0.056899104 0.057995431 0.058893025 0.059798161 0.071054098 0.071378264 0.071856854 0.073631718 0.074159269 0.075686965 0.078645121 0.081971586 0.083422284 0.083986080 0.090471967 0.094668299 0.096935613 0.099742898 0.101550640 0.107155789 0.109951573 0.112037467 0.115194476 0.116272727 0.131166495 0.131966078 0.139803107 0.140990719 0.144010698 0.149704994 0.153441638 0.160137458 0.170433697 0.174888534 0.178093316 0.182351930 0.186714831 0.203510111 0.206902309 0.214153872 0.217061915 0.219445029 0.240471810 0.253723745 0.258613267 0.302432296 0.314133997 0.355921066 0.377864566 0.416177708 0.461958109 0.495295245 0.515138216 0.577587249 0.627072175 0.628880378 0.652614939 0.674148511 0.737274864 0.747727376 0.756665589 0.765280632 0.778028904 0.779033261 0.780175956 0.786552385 0.789166588 0.800080593 0.807257686 0.815718260 0.822434139 0.832577453 0.840770937 0.842698736 0.858722548 0.863597492 0.876396828 0.892920635 0.893857658 0.901286729 0.911129562 0.915739646 0.918659862 0.924495937 0.967856949 1.355699427 1.445898641</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65877235" y3="-1.36909701" z3="3.78211785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39153107" y3="-0.93042944" z3="4.75830905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26708874" y3="-1.76239683" z3="3.32208458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34360517" y3="-2.20679908" z3="3.99175666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32734452" y3="-0.32957096" z3="2.88541685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.46130854" y3="-0.75384431" z3="1.87123452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.64451589" y3="0.5351949" z3="2.76662953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.68508069" y3="0.16634217" z3="3.39798629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40756391" y3="-0.66933473" z3="3.38719903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.05884496" y3="0.93694404" z3="2.69712908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66502822" y3="0.71808234" z3="4.82214099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49054565" y3="1.44667366" z3="4.9771396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73524045" y3="1.28756125" z3="5.02207098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88942273" y3="-0.34179167" z3="5.90888419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64392459" y3="-0.92977533" z3="8.36662607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42663491" y3="-1.6777749" z3="8.14430761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94483207" y3="-0.41921797" z3="9.3068081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3237299" y3="-1.67436941" z3="8.63704335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40074613" y3="-2.24065517" z3="9.59037515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52151768" y3="-0.92441362" z3="8.78431963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.93771763" y3="-2.63765948" z3="7.51701678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.91207157" y3="-2.08225237" z3="6.56355274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75000248" y3="-3.3766142" z3="7.39416395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39109009" y3="-3.37270602" z3="7.71553983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49334333" y3="-4.13776828" z3="6.91315722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.36312461" y3="-3.93788622" z3="8.66326322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.62060731" y3="-2.46839746" z3="7.69528621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62065027" y3="-1.75667023" z3="8.54274937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.55971721" y3="-3.05028549" z3="7.7500009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.64784244" y3="-1.8708998" z3="6.76795503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45001373" y3="-1.41618493" z3="5.60250642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60386014" y3="0.06315487" z3="7.23548624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92252939" y3="0.91524279" z3="7.35678072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37250187" y3="1.72287717" z3="8.41783173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3784498" y3="1.19069993" z3="9.38801945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39755843" y3="2.09371986" z3="8.23064215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70929647" y3="2.59994883" z3="8.51507886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88806061" y3="0.81303446" z3="7.28953236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60644592" y3="-0.01760443" z3="7.1500408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.86741849" y3="1.38757324" z3="6.34745352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48707716" y3="0.23580637" z3="7.51012698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25607336" y3="-0.47562834" z3="6.69468836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45238726" y3="-0.34030475" z3="8.45439589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42105235" y3="1.3387418" z3="7.53884357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47460587" y3="2.27817853" z3="6.73368147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97012081" y3="1.51101249" z3="8.55051535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6588,-1.3691,3.7821;-.3915,-.9304,4.7583;.2671,-1.7624,3.3221;-1.3436,-2.2068,3.9918;-1.3273,-.3296,2.8854;-1.4613,-.7538,1.8712;-.6445,.5352,2.7666;-2.6851,.1663,3.398;-3.4076,-.6693,3.3872;-3.0588,.9369,2.6971;-2.665,.7181,4.8221;-3.4905,1.4467,4.9771;-1.7352,1.2876,5.0221;-2.8894,-.3418,5.9089;-2.6439,-.9298,8.3666;-3.4266,-1.6778,8.1443;-2.9448,-.4192,9.3068;-1.3237,-1.6744,8.637;-1.4007,-2.2407,9.5904;-.5215,-.9244,8.7843;-.9377,-2.6377,7.517;-.9121,-2.0823,6.5636;-1.75,-3.3766,7.3942;.3911,-3.3727,7.7155;.4933,-4.1378,6.9132;.3631,-3.9379,8.6633;1.6206,-2.4684,7.6953;1.6207,-1.7567,8.5427;2.5597,-3.0503,7.75;1.6478,-1.8709,6.768;-3.45,-1.4162,5.6025;-2.6039,.0632,7.2355;-1.9225,.9152,7.3568;-7.3725,1.7229,8.4178;-7.3784,1.1907,9.388;-8.3976,2.0937,8.2306;-6.7093,2.5999,8.5151;-6.8881,.813,7.2895;-7.6064,-.0176,7.15;-6.8674,1.3876,6.3475;-5.4871,.2358,7.5101;-5.2561,-.4756,6.6947;-5.4524,-.3403,8.4544;-4.4211,1.3387,7.5388;-4.4746,2.2782,6.7337;-3.9701,1.511,8.5505;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724428396539</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">0.009853673245 0.001512924386 0.037974578391 0.008513175505</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">-0.017714878 -0.004688373 0.000202735 0.000425821 0.000547334 0.000854232 0.001194124 0.001561013 0.002081953 0.002374266 0.003190721 0.003860193 0.004395548 0.004937668 0.005094211 0.005653071 0.006200137 0.006776460 0.007528034 0.009374913 0.011630270 0.012728366 0.014131212 0.015027027 0.018554779 0.019799008 0.022598628 0.023512750 0.026262025 0.031776814 0.033540827 0.034027020 0.035974775 0.042274528 0.044984366 0.046510111 0.046852489 0.049693860 0.050700508 0.050839710 0.051480928 0.052673347 0.053394996 0.054143514 0.055199172 0.057046046 0.058015292 0.059070496 0.059870241 0.071071565 0.071432657 0.071857319 0.073668075 0.074187708 0.075694927 0.078703650 0.081982200 0.083484804 0.084693735 0.090475343 0.095314784 0.097157479 0.099971990 0.101557140 0.107156811 0.110084973 0.112038132 0.115196207 0.116277993 0.131221908 0.132221212 0.139809676 0.141483011 0.145296656 0.150853228 0.153485967 0.160136926 0.170444040 0.174977304 0.178107721 0.183292731 0.186828813 0.203508759 0.207532402 0.214161297 0.217122085 0.219708284 0.240431796 0.253725135 0.258648823 0.302493109 0.314379894 0.355991844 0.377866098 0.416740698 0.462184013 0.495297875 0.515175527 0.577959818 0.627127114 0.628894589 0.652829809 0.674172914 0.737275103 0.747787238 0.756692370 0.767422112 0.778105872 0.779036728 0.780184287 0.786555502 0.789418108 0.800113624 0.810393829 0.815719370 0.823074669 0.833819213 0.840804618 0.842706217 0.858788420 0.863887082 0.877045838 0.892938364 0.893860041 0.901410717 0.911129810 0.915741892 0.922842969 0.927780267 0.967877668 1.355700045 1.445902814</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65936589" y3="-1.37106222" z3="3.78651537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.3927002" y3="-0.93293252" z3="4.76451538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26657202" y3="-1.76423219" z3="3.32653238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34499143" y3="-2.21037154" z3="3.99374749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32500455" y3="-0.32690911" z3="2.89219969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.45593663" y3="-0.74657794" z3="1.87558834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.6396378" y3="0.53681442" z3="2.77902275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.68217545" y3="0.17074269" z3="3.40405243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.4059042" y3="-0.66262786" z3="3.3913843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.05169207" y3="0.94280566" z3="2.70398218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66393303" y3="0.72099431" z3="4.82862846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48461276" y3="1.45047477" z3="4.98413901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73429234" y3="1.28532312" z3="5.02840178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88820129" y3="-0.34008654" z3="5.91473904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64020522" y3="-0.93018146" z3="8.37241022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42348827" y3="-1.67794728" z3="8.15272519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93881043" y3="-0.41948639" z3="9.31277364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31915936" y3="-1.67375756" z3="8.63923075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3905852" y3="-2.23587941" z3="9.59463371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51733961" y3="-0.92359652" z3="8.7789486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94338131" y3="-2.64683924" z3="7.52036086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.9267656" y3="-2.09997731" z3="6.56154893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75706382" y3="-3.39065011" z3="7.41408731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38792793" y3="-3.37865596" z3="7.71176567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49213175" y3="-4.13611979" z3="6.91885396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.38088988" y3="-3.93280064" z3="8.67964649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.61600334" y3="-2.46284413" z3="7.67006807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61758925" y3="-1.74444061" z3="8.50688483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.55024073" y3="-3.04763969" z3="7.7281676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63418447" y3="-1.87799871" z3="6.72998045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44786218" y3="-1.41455393" z3="5.60656038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60019609" y3="0.06184162" z3="7.24089568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92168161" y3="0.91602121" z3="7.36421145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37817452" y3="1.72516733" z3="8.40374105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38889316" y3="1.1981605" z3="9.37667993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40247349" y3="2.09420867" z3="8.20881372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71584341" y3="2.60303917" z3="8.49963213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88741567" y3="0.80947793" z3="7.28317602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60468639" y3="-0.02185737" z3="7.14367503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8612105" y3="1.37897476" z3="6.33819341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48716056" y3="0.23448774" z3="7.51556467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25049889" y3="-0.48158508" z3="6.70565747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45687122" y3="-0.33567584" z3="8.46329094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42390051" y3="1.34011827" z3="7.54547874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47682777" y3="2.27883974" z3="6.74065158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97056573" y3="1.51025126" z3="8.55613115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6594,-1.3711,3.7865;-.3927,-.9329,4.7645;.2666,-1.7642,3.3265;-1.345,-2.2104,3.9937;-1.325,-.3269,2.8922;-1.4559,-.7466,1.8756;-.6396,.5368,2.779;-2.6822,.1707,3.4041;-3.4059,-.6626,3.3914;-3.0517,.9428,2.704;-2.6639,.721,4.8286;-3.4846,1.4505,4.9841;-1.7343,1.2853,5.0284;-2.8882,-.3401,5.9147;-2.6402,-.9302,8.3724;-3.4235,-1.6779,8.1527;-2.9388,-.4195,9.3128;-1.3192,-1.6738,8.6392;-1.3906,-2.2359,9.5946;-.5173,-.9236,8.7789;-.9434,-2.6468,7.5204;-.9268,-2.1,6.5615;-1.7571,-3.3907,7.4141;.3879,-3.3787,7.7118;.4921,-4.1361,6.9189;.3809,-3.9328,8.6796;1.616,-2.4628,7.6701;1.6176,-1.7444,8.5069;2.5502,-3.0476,7.7282;1.6342,-1.878,6.73;-3.4479,-1.4146,5.6066;-2.6002,.0618,7.2409;-1.9217,.916,7.3642;-7.3782,1.7252,8.4037;-7.3889,1.1982,9.3767;-8.4025,2.0942,8.2088;-6.7158,2.603,8.4996;-6.8874,.8095,7.2832;-7.6047,-.0219,7.1437;-6.8612,1.379,6.3382;-5.4872,.2345,7.5156;-5.2505,-.4816,6.7057;-5.4569,-.3357,8.4633;-4.4239,1.3401,7.5455;-4.4768,2.2788,6.7407;-3.9706,1.5103,8.5561;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724428629075</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">0.010682767143 0.001504848607 0.036748300871 0.008511307773</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">-0.017863713 -0.004235225 0.000199022 0.000424991 0.000564779 0.000864351 0.001245492 0.001627298 0.002097306 0.002411239 0.003250792 0.003948268 0.004446123 0.004944506 0.005118914 0.005987914 0.006198729 0.006776555 0.007543210 0.009378115 0.011636902 0.012734697 0.014152261 0.015036164 0.018542435 0.019804569 0.022597601 0.023569917 0.026281869 0.031781973 0.033648567 0.034035128 0.035974951 0.042345520 0.045005085 0.046670446 0.046917194 0.049705639 0.050743259 0.050896014 0.051612971 0.052755130 0.053496528 0.054196223 0.055342792 0.057159642 0.058109973 0.059193228 0.060002559 0.071106153 0.071444513 0.071865877 0.073673224 0.074207263 0.075706038 0.078898627 0.081983352 0.083518967 0.085504992 0.090477838 0.095502443 0.097249690 0.099957487 0.101572201 0.107161172 0.110106146 0.112037741 0.115196132 0.116301116 0.131225991 0.132233536 0.139819160 0.141696905 0.145457674 0.151600444 0.153505373 0.160146352 0.170450456 0.175004892 0.178107172 0.185913684 0.187229064 0.203509439 0.208771874 0.214169721 0.217145603 0.220470046 0.240897557 0.253835391 0.258799230 0.302600453 0.314585669 0.355986702 0.377886059 0.416992869 0.462217138 0.495316173 0.515217507 0.577965165 0.627169311 0.628902288 0.652848326 0.674313567 0.737276262 0.747868946 0.756809953 0.769005239 0.778133128 0.779117461 0.780190601 0.786557309 0.789522927 0.800137845 0.811289778 0.815905667 0.825207690 0.836223497 0.840878502 0.842763959 0.858791213 0.864215535 0.877092471 0.892971904 0.893862445 0.901408792 0.911128924 0.915742572 0.923247305 0.935021958 0.967949524 1.355703195 1.445918286</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65514851" y3="-1.37093063" z3="3.79810916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39222228" y3="-0.9368079" z3="4.77780465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27300301" y3="-1.76293105" z3="3.34046878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34123609" y3="-2.2100368" z3="3.99921638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.32025999" y3="-0.32625943" z3="2.90185349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.44937466" y3="-0.7477395" z3="1.88456823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.636022" y3="0.53974524" z3="2.79019029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.67940165" y3="0.17100166" z3="3.41038437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40357062" y3="-0.66255589" z3="3.39570107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04828471" y3="0.9436496" z3="2.70960969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66124674" y3="0.72019068" z3="4.83491951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48159112" y3="1.45101514" z3="4.99006488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73068904" y3="1.28307684" z3="5.03505916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94920933" y3="-2.6495228" z3="7.52600297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.93942943" y3="-2.10550191" z3="6.5716131">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38702533" y3="-3.3750279" z3="7.70796628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47871439" y3="-4.14793547" z3="6.91718251">
                           <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="a27" x3="1.61034596" y3="-2.46281584" z3="7.64300483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a29" x3="2.55235783" y3="-3.0410487" z3="7.6914193">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.6164681" y3="-1.88562866" z3="6.70118363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44659123" y3="-1.4146394" z3="5.61376163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60236776" y3="0.06471309" z3="7.24805962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92303234" y3="0.91838109" z3="7.37008206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38336706" y3="1.7291124" z3="8.3893974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39997659" y3="1.20999243" z3="9.36706717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.4066788" y3="2.09650133" z3="8.18475267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72184141" y3="2.60806454" z3="8.48190036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60142608" y3="-0.02824367" z3="7.14061379">
                           <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="a41" x3="-5.48639598" y3="0.23156796" z3="7.52216839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24682291" y3="-0.48667939" z3="6.71675076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46159736" y3="-0.33450708" z3="8.47156428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42206793" y3="1.33661656" z3="7.55128774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47693375" y3="2.27599108" z3="6.7460796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9717185" y3="1.50938955" z3="8.56311915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6551,-1.3709,3.7981;-.3922,-.9368,4.7778;.273,-1.7629,3.3405;-1.3412,-2.21,3.9992;-1.3203,-.3263,2.9019;-1.4494,-.7477,1.8846;-.636,.5397,2.7902;-2.6794,.171,3.4104;-3.4036,-.6626,3.3957;-3.0483,.9436,2.7096;-2.6612,.7202,4.8349;-3.4816,1.451,4.9901;-1.7307,1.2831,5.0351;-2.8877,-.3396,5.9212;-2.6394,-.9283,8.3794;-3.4231,-1.6756,8.1616;-2.935,-.4176,9.3203;-1.3189,-1.6746,8.642;-1.3848,-2.2324,9.6003;-.5132,-.9245,8.7721;-.9492,-2.6495,7.526;-.9394,-2.1055,6.5716;-1.7571,-3.3899,7.4232;.387,-3.375,7.708;.4787,-4.1479,6.9172;.3829,-3.9246,8.6632;1.6103,-2.4628,7.643;1.6218,-1.7347,8.4733;2.5524,-3.041,7.6914;1.6165,-1.8856,6.7012;-3.4466,-1.4146,5.6138;-2.6024,.0647,7.2481;-1.923,.9184,7.3701;-7.3834,1.7291,8.3894;-7.4,1.21,9.3671;-8.4067,2.0965,8.1848;-6.7218,2.6081,8.4819;-6.8852,.8046,7.2787;-7.6014,-.0282,7.1406;-6.8537,1.3674,6.3297;-5.4864,.2316,7.5222;-5.2468,-.4867,6.7168;-5.4616,-.3345,8.4716;-4.4221,1.3366,7.5513;-4.4769,2.276,6.7461;-3.9717,1.5094,8.5631;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724428559301</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">0.009546893137 0.001385100922 0.031449649517 0.008513258998</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">-0.017889635 -0.004934175 0.000220732 0.000426307 0.000575224 0.000887578 0.001305698 0.001774949 0.002110785 0.002555004 0.003454069 0.004179484 0.004456647 0.004986468 0.005125040 0.006146889 0.006199073 0.006788018 0.007566477 0.009377213 0.011669744 0.012818843 0.014180747 0.015044991 0.018600528 0.019807528 0.022651048 0.023730412 0.026363388 0.031782289 0.033802054 0.034050144 0.035975459 0.042363599 0.045023714 0.046766053 0.047192353 0.050061994 0.050739431 0.050892283 0.051599811 0.052747937 0.053632925 0.054274661 0.055399425 0.057160202 0.058247323 0.059211373 0.060042969 0.071120843 0.071456032 0.071864532 0.073671433 0.074236257 0.075729823 0.079280078 0.082009226 0.083542094 0.086762570 0.090598533 0.095658250 0.097310735 0.099997837 0.101597030 0.107180659 0.110106709 0.112037532 0.115201009 0.116321701 0.131229278 0.132252502 0.139844239 0.141771722 0.145554595 0.151656220 0.153514721 0.160163122 0.170449899 0.175003387 0.178108690 0.186749148 0.189534906 0.203528262 0.210557395 0.214170338 0.217145021 0.220951889 0.241872350 0.254120613 0.258977084 0.302647183 0.314602994 0.356067206 0.377946553 0.417028027 0.462217989 0.495349528 0.515256979 0.578122205 0.627194867 0.628960957 0.652956067 0.674618829 0.737276907 0.747989042 0.756906258 0.769988370 0.778133243 0.779470310 0.780197916 0.786557317 0.789532158 0.800143266 0.811350466 0.816116496 0.827084720 0.838045675 0.840961102 0.842919038 0.858864988 0.864221506 0.878124962 0.892980572 0.893861922 0.901408045 0.911128082 0.915743257 0.923405001 0.941597247 0.968119815 1.355704192 1.445927589</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65692964" y3="-1.37290452" z3="3.8015809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39579858" y3="-0.94194628" z3="4.78359854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27128123" y3="-1.76492117" z3="3.34547859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34504026" y3="-2.21161186" z3="3.99984049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.31545457" y3="-0.32409712" z3="2.90810142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4448335" y3="-0.73966356" z3="1.89025619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.62792431" y3="0.53814433" z3="2.79983511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.67304465" y3="0.17501517" z3="3.41591678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39890646" y3="-0.65685178" z3="3.39896796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.03944124" y3="0.94930191" z3="2.71590893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65736978" y3="0.72290237" z3="4.84106631">
                           <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="-1.72771542" y3="1.2895452" z3="5.04424883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88588586" y3="-0.33798851" z3="5.92541154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63869569" y3="-0.92841639" z3="8.3835725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42392132" y3="-1.67553664" z3="8.16709456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93297976" y3="-0.41748705" z3="9.32521247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31634388" y3="-1.67301494" z3="8.64388891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37901815" y3="-2.22662173" z3="9.60502519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51184783" y3="-0.9238363" z3="8.76862291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95382302" y3="-2.65585531" z3="7.53118186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.96484474" y3="-2.12222515" z3="6.55960495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76603069" y3="-3.40962592" z3="7.45354913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38580181" y3="-3.37643101" z3="7.70509251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47180841" y3="-4.15447009" z3="6.92286278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.40217862" y3="-3.91275833" z3="8.68267683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.60817051" y3="-2.45892338" z3="7.61861526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62966249" y3="-1.72591019" z3="8.4445814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.55339551" y3="-3.03229985" z3="7.66116278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59779681" y3="-1.88946142" z3="6.66973398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44617995" y3="-1.41162304" z3="5.61642104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60303562" y3="0.06534625" z3="7.25302042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92299006" y3="0.91815403" z3="7.37603913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38682976" y3="1.72992334" z3="8.37815219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.40874255" y3="1.2137188" z3="9.35649959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40874014" y3="2.09683298" z3="8.16810119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72534368" y3="2.60839211" z3="8.47128323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88389957" y3="0.80265867" z3="7.2728635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59936977" y3="-0.03075551" z3="7.13499358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8486791" y3="1.36236632" z3="6.32271042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48630805" y3="0.23020663" z3="7.52448904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24215473" y3="-0.49353056" z3="6.72329251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46610615" y3="-0.33157104" z3="8.4780076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42092251" y3="1.33452641" z3="7.55516039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47451562" y3="2.27475315" z3="6.75075866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97316626" y3="1.5069564" z3="8.56796532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6569,-1.3729,3.8016;-.3958,-.9419,4.7836;.2713,-1.7649,3.3455;-1.345,-2.2116,3.9998;-1.3155,-.3241,2.9081;-1.4448,-.7397,1.8903;-.6279,.5381,2.7998;-2.673,.175,3.4159;-3.3989,-.6569,3.399;-3.0394,.9493,2.7159;-2.6574,.7229,4.8411;-3.4812,1.4521,4.9954;-1.7277,1.2895,5.0442;-2.8859,-.338,5.9254;-2.6387,-.9284,8.3836;-3.4239,-1.6755,8.1671;-2.933,-.4175,9.3252;-1.3163,-1.673,8.6439;-1.379,-2.2266,9.605;-.5118,-.9238,8.7686;-.9538,-2.6559,7.5312;-.9648,-2.1222,6.5596;-1.766,-3.4096,7.4535;.3858,-3.3764,7.7051;.4718,-4.1545,6.9229;.4022,-3.9128,8.6827;1.6082,-2.4589,7.6186;1.6297,-1.7259,8.4446;2.5534,-3.0323,7.6612;1.5978,-1.8895,6.6697;-3.4462,-1.4116,5.6164;-2.603,.0653,7.253;-1.923,.9182,7.376;-7.3868,1.7299,8.3782;-7.4087,1.2137,9.3565;-8.4087,2.0968,8.1681;-6.7253,2.6084,8.4713;-6.8839,.8027,7.2729;-7.5994,-.0308,7.135;-6.8487,1.3624,6.3227;-5.4863,.2302,7.5245;-5.2422,-.4935,6.7233;-5.4661,-.3316,8.478;-4.4209,1.3345,7.5552;-4.4745,2.2748,6.7508;-3.9732,1.507,8.568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724410759594</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">0.008547983739 0.001533992794 0.042562220819 0.008512932432</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">-0.017888024 -0.004600366 0.000215603 0.000427608 0.000584954 0.000894021 0.001343714 0.001810681 0.002114933 0.002571967 0.003536370 0.004360330 0.004455177 0.005108590 0.005149688 0.006140367 0.006198443 0.006806532 0.007577838 0.009383675 0.011692539 0.012879328 0.014200553 0.015054268 0.018647013 0.019822898 0.022735123 0.023916798 0.026489199 0.031786695 0.033852808 0.034051192 0.035976564 0.042362306 0.045063519 0.046775133 0.047398859 0.050673764 0.050831524 0.051071874 0.051873833 0.052808422 0.053795067 0.054391211 0.055402460 0.057189336 0.058285797 0.059232359 0.060061349 0.071119530 0.071449025 0.071881930 0.073670801 0.074286472 0.075767372 0.079752975 0.082098336 0.083554281 0.087800030 0.090932141 0.095825100 0.097337963 0.100116671 0.101638854 0.107192046 0.110168636 0.112041247 0.115208787 0.116340100 0.131241900 0.132339977 0.139860411 0.141772282 0.146387239 0.151759028 0.153517482 0.160171608 0.170460364 0.175004621 0.178108367 0.186899106 0.191502212 0.203548708 0.212114983 0.214180793 0.217163884 0.221637601 0.243540638 0.254745164 0.259287019 0.302853700 0.314699368 0.356390934 0.378012510 0.417092889 0.462225161 0.495374664 0.515269227 0.578471353 0.627203877 0.629023405 0.653528205 0.675071126 0.737277662 0.748301617 0.756934632 0.770337429 0.778136020 0.779920790 0.780253720 0.786557545 0.789531734 0.800158453 0.813540980 0.816281690 0.828850969 0.838312905 0.840988470 0.843001831 0.859074419 0.864237610 0.881569513 0.892982987 0.893865700 0.901424491 0.911127537 0.915744014 0.923429466 0.946527566 0.968343657 1.355704913 1.445931926</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65512957" y3="-1.37504976" z3="3.81086792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39765855" y3="-0.94623702" z3="4.7949385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27448368" y3="-1.76719369" z3="3.3571741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34497742" y3="-2.21359122" z3="4.00344666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30933713" y3="-0.32277378" z3="2.91733215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.43411147" y3="-0.73699763" z3="1.89701487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.61970989" y3="0.53898947" z3="2.81443261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.66899747" y3="0.17781206" z3="3.4208855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39518408" y3="-0.65385698" z3="3.40112457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.03192903" y3="0.95267727" z3="2.71984478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65767008" y3="0.72595345" z3="4.84650017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48033975" y3="1.45442495" z3="5.00029451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72918328" y3="1.29116827" z3="5.05111773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88568972" y3="-0.33580608" z3="5.9303741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63769977" y3="-0.92731374" z3="8.38933083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42372853" y3="-1.6737915" z3="8.17509579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92922633" y3="-0.41514573" z3="9.33114979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31623644" y3="-1.67397009" z3="8.64653349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3726882" y3="-2.21974189" z3="9.61322811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50733399" y3="-0.92361578" z3="8.75849633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96213127" y3="-2.66582408" z3="7.53720491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.97405273" y3="-2.13720013" z3="6.57603633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76568019" y3="-3.41527714" z3="7.46337341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38468389" y3="-3.37720191" z3="7.7044822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46639651" y3="-4.16030112" z3="6.92891946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.41026472" y3="-3.90639458" z3="8.67395123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.60030799" y3="-2.45398318" z3="7.5900954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62375223" y3="-1.70662627" z3="8.40201918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54213173" y3="-3.02781741" z3="7.63400849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58359747" y3="-1.89940124" z3="6.63482749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44504834" y3="-1.40981115" z3="5.62041824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60197649" y3="0.06597447" z3="7.25819842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9228024" y3="0.91959127" z3="7.38187737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39046399" y3="1.73138636" z3="8.36667981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41683348" y3="1.21968613" z3="9.34753576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41163252" y3="2.09691569" z3="8.14946165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.7295088" y3="2.61075967" z3="8.45861207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8819272" y3="0.79857567" z3="7.26838246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59669809" y3="-0.03530757" z3="7.13067269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84191031" y3="1.35359557" z3="6.31520405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48535691" y3="0.22773892" z3="7.5299173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23854153" y3="-0.49915076" z3="6.73339889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46898077" y3="-0.32914022" z3="8.48577928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42098649" y3="1.33360575" z3="7.55986063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47508667" y3="2.27341138" z3="6.75496832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97313816" y3="1.50671151" z3="8.5728207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6551,-1.375,3.8109;-.3977,-.9462,4.7949;.2745,-1.7672,3.3572;-1.345,-2.2136,4.0034;-1.3093,-.3228,2.9173;-1.4341,-.737,1.897;-.6197,.539,2.8144;-2.669,.1778,3.4209;-3.3952,-.6539,3.4011;-3.0319,.9527,2.7198;-2.6577,.726,4.8465;-3.4803,1.4544,5.0003;-1.7292,1.2912,5.0511;-2.8857,-.3358,5.9304;-2.6377,-.9273,8.3893;-3.4237,-1.6738,8.1751;-2.9292,-.4151,9.3311;-1.3162,-1.674,8.6465;-1.3727,-2.2197,9.6132;-.5073,-.9236,8.7585;-.9621,-2.6658,7.5372;-.9741,-2.1372,6.576;-1.7657,-3.4153,7.4634;.3847,-3.3772,7.7045;.4664,-4.1603,6.9289;.4103,-3.9064,8.674;1.6003,-2.454,7.5901;1.6238,-1.7066,8.402;2.5421,-3.0278,7.634;1.5836,-1.8994,6.6348;-3.445,-1.4098,5.6204;-2.602,.066,7.2582;-1.9228,.9196,7.3819;-7.3905,1.7314,8.3667;-7.4168,1.2197,9.3475;-8.4116,2.0969,8.1495;-6.7295,2.6108,8.4586;-6.8819,.7986,7.2684;-7.5967,-.0353,7.1307;-6.8419,1.3536,6.3152;-5.4854,.2277,7.5299;-5.2385,-.4992,6.7334;-5.469,-.3291,8.4858;-4.421,1.3336,7.5599;-4.4751,2.2734,6.755;-3.9731,1.5067,8.5728;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724441353459</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">0.006258830493 0.001238144719 0.033271691970 0.008511208630</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">-0.017890046 -0.003670876 0.000224365 0.000427089 0.000597779 0.000896338 0.001354729 0.001849304 0.002115174 0.002572217 0.003542149 0.004356844 0.004454024 0.005120203 0.005180050 0.006185721 0.006255320 0.006817022 0.007584758 0.009405010 0.011693443 0.012874152 0.014198579 0.015062603 0.018640825 0.019860182 0.022762237 0.024005833 0.026615079 0.031817257 0.033849401 0.034055299 0.035992271 0.042362569 0.045108111 0.046774866 0.047404778 0.050686428 0.050844350 0.051233520 0.052386607 0.053174241 0.054067850 0.054782755 0.055406229 0.057219667 0.058305945 0.059236763 0.060043845 0.071126351 0.071456552 0.071917610 0.073665509 0.074343806 0.075796423 0.080061179 0.082229332 0.083553114 0.088876344 0.091535020 0.096142724 0.097383700 0.100200494 0.101671691 0.107193095 0.110326396 0.112045954 0.115214341 0.116337435 0.131256930 0.132420573 0.139861042 0.141789489 0.147473490 0.152632600 0.153565890 0.160176957 0.170497280 0.175016731 0.178109793 0.186919754 0.192357146 0.203554299 0.212678389 0.214200662 0.217190677 0.221741820 0.243785988 0.254900593 0.259337964 0.302983822 0.314793170 0.356563684 0.378022644 0.417198604 0.462227959 0.495373908 0.515300574 0.578632747 0.627210841 0.629027912 0.654179587 0.675700790 0.737280903 0.748794249 0.756934791 0.770376046 0.778139252 0.780002861 0.780484794 0.786558028 0.789538322 0.800202143 0.815973900 0.817341809 0.830564583 0.838406997 0.840995174 0.843003433 0.859153961 0.864317306 0.884577739 0.893028346 0.893869801 0.901428057 0.911127024 0.915749762 0.923460645 0.949805654 0.968587638 1.355704794 1.445932064</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65244498" y3="-1.37530415" z3="3.82144249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39909903" y3="-0.94961598" z3="4.80756684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27962735" y3="-1.76665543" z3="3.37149923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34328056" y3="-2.21424761" z3="4.00869393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.30387685" y3="-0.32168977" z3="2.92590718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.42628183" y3="-0.73584856" z3="1.90526379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.61408225" y3="0.54124172" z3="2.82557722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.66451094" y3="0.18016848" z3="3.42527862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39242122" y3="-0.64964282" z3="3.40296782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.02444848" y3="0.95614089" z3="2.72364344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65424077" y3="0.72666429" z3="4.85064839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47614624" y3="1.4561806" z3="5.00349797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72531021" y3="1.29033933" z3="5.05604929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88495176" y3="-0.3348157" z3="5.9338605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63667854" y3="-0.92766239" z3="8.39223663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42282302" y3="-1.6736662" z3="8.17802448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92775971" y3="-0.41669982" z3="9.33435983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31447879" y3="-1.67415157" z3="8.6476302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36790853" y3="-2.21713526" z3="9.61413799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50708147" y3="-0.92619459" z3="8.75586918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96514814" y3="-2.66882837" z3="7.54311599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.00093723" y3="-2.15059481" z3="6.56473967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76998941" y3="-3.42857756" z3="7.49132156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38402824" y3="-3.37445257" z3="7.69927186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45859453" y3="-4.17197743" z3="6.9327363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.42517711" y3="-3.88976672" z3="8.68329396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5920298" y3="-2.45086809" z3="7.56545336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.6207967" y3="-1.6950205" z3="8.36897999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54301885" y3="-3.0156835" z3="7.60350869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.55742282" y3="-1.90665415" z3="6.60155579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44494907" y3="-1.4082196" z3="5.62335164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60235841" y3="0.06687763" z3="7.26219142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92263573" y3="0.91997588" z3="7.38619308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3931621" y3="1.73307313" z3="8.35761496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42390582" y3="1.226045" z3="9.3412734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41332651" y3="2.09792787" z3="8.13393207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73264592" y3="2.61292848" z3="8.44828121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87983953" y3="0.79540324" z3="7.26529176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59362996" y3="-0.03968344" z3="7.12777761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83617118" y3="1.34678767" z3="6.3103641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48427713" y3="0.22606541" z3="7.53333928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23506301" y3="-0.50143021" z3="6.73894321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47130253" y3="-0.32939526" z3="8.4893717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41971967" y3="1.33171973" z3="7.56421346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47467878" y3="2.27232376" z3="6.75995498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97309892" y3="1.50507517" z3="8.57766217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6524,-1.3753,3.8214;-.3991,-.9496,4.8076;.2796,-1.7667,3.3715;-1.3433,-2.2142,4.0087;-1.3039,-.3217,2.9259;-1.4263,-.7358,1.9053;-.6141,.5412,2.8256;-2.6645,.1802,3.4253;-3.3924,-.6496,3.403;-3.0244,.9561,2.7236;-2.6542,.7267,4.8506;-3.4761,1.4562,5.0035;-1.7253,1.2903,5.056;-2.885,-.3348,5.9339;-2.6367,-.9277,8.3922;-3.4228,-1.6737,8.178;-2.9278,-.4167,9.3344;-1.3145,-1.6742,8.6476;-1.3679,-2.2171,9.6141;-.5071,-.9262,8.7559;-.9651,-2.6688,7.5431;-1.0009,-2.1506,6.5647;-1.77,-3.4286,7.4913;.384,-3.3745,7.6993;.4586,-4.172,6.9327;.4252,-3.8898,8.6833;1.592,-2.4509,7.5655;1.6208,-1.695,8.369;2.543,-3.0157,7.6035;1.5574,-1.9067,6.6016;-3.4449,-1.4082,5.6234;-2.6024,.0669,7.2622;-1.9226,.92,7.3862;-7.3932,1.7331,8.3576;-7.4239,1.226,9.3413;-8.4133,2.0979,8.1339;-6.7326,2.6129,8.4483;-6.8798,.7954,7.2653;-7.5936,-.0397,7.1278;-6.8362,1.3468,6.3104;-5.4843,.2261,7.5333;-5.2351,-.5014,6.7389;-5.4713,-.3294,8.4894;-4.4197,1.3317,7.5642;-4.4747,2.2723,6.76;-3.9731,1.5051,8.5777;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724447709409</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">0.007252508122 0.001300952598 0.038218323689 0.008513368006</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">-0.017903806 -0.003487254 0.000225500 0.000426853 0.000608955 0.000900400 0.001356558 0.001846154 0.002115576 0.002588636 0.003563338 0.004442538 0.004558264 0.005127743 0.005199860 0.006186830 0.006315159 0.006817459 0.007584153 0.009430577 0.011729274 0.012872589 0.014206544 0.015118376 0.018676624 0.019934037 0.022766148 0.024034202 0.026696637 0.031861304 0.033876127 0.034078003 0.036018037 0.042362527 0.045135426 0.046775421 0.047411727 0.050686749 0.050843976 0.051236014 0.052449216 0.053326117 0.054213997 0.055340777 0.055539687 0.057216047 0.058344465 0.059235585 0.060070748 0.071130781 0.071453528 0.071921549 0.073668059 0.074393005 0.075805827 0.080239310 0.082289393 0.083555963 0.089514568 0.092140237 0.096408464 0.097401608 0.100311395 0.101692096 0.107222293 0.110470637 0.112047937 0.115213681 0.116345312 0.131268658 0.132456206 0.139864395 0.141866662 0.147893993 0.153378023 0.154298728 0.160252061 0.170542983 0.175065133 0.178124447 0.186917981 0.192677370 0.203551948 0.212677043 0.214200499 0.217209128 0.221887283 0.243812985 0.254922550 0.259342947 0.303142659 0.315006630 0.356579310 0.378028963 0.417275036 0.462242462 0.495424038 0.515581810 0.578673068 0.627210979 0.629047124 0.654471278 0.676391953 0.737289502 0.749356382 0.756947913 0.770392715 0.778144010 0.780009584 0.780571661 0.786558815 0.789566625 0.800322283 0.816202513 0.819586728 0.831853961 0.839504515 0.841091953 0.843014568 0.859204069 0.864332587 0.886963284 0.893064840 0.893906681 0.901603198 0.911126666 0.915757941 0.923549067 0.953191105 0.968877855 1.355704987 1.445932370</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65211237" y3="-1.37753863" z3="3.82619396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40207512" y3="-0.95406698" z3="4.81446787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28038916" y3="-1.76924734" z3="3.37882464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3450485" y3="-2.21564001" z3="4.00954722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.29589871" y3="-0.32020263" z3="2.9321701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.41641489" y3="-0.72886001" z3="1.91047785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.6024831" y3="0.5385187" z3="2.83654036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.65616721" y3="0.1834224" z3="3.42856417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3853539" y3="-0.6454546" z3="3.4030395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.01258865" y3="0.96076455" z3="2.72691619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65138455" y3="0.72914529" z3="4.85469802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47844841" y3="1.4556559" z3="5.00596096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72468863" y3="1.29832581" z3="5.06456268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88359586" y3="-0.33356055" z3="5.93575576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63986057" y3="-0.92778391" z3="8.39526591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42559649" y3="-1.67449854" z3="8.18101434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93119972" y3="-0.41662365" z3="9.33728786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3176906" y3="-1.67318492" z3="8.65084844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36611608" y3="-2.20786086" z3="9.62430726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50663222" y3="-0.9236127" z3="8.74714471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.97605136" y3="-2.68047211" z3="7.55092542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.01244902" y3="-2.17021576" z3="6.58005068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77519653" y3="-3.44169069" z3="7.51058881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37940497" y3="-3.37685021" z3="7.70557471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44943863" y3="-4.17810881" z3="6.94737281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43471154" y3="-3.87987757" z3="8.6905053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58699347" y3="-2.44354861" z3="7.5354479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.62762656" y3="-1.67600525" z3="8.33076166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54056469" y3="-3.00248697" z3="7.56916661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.53917251" y3="-1.9128405" z3="6.56793085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44290265" y3="-1.40648835" z3="5.62310695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60559244" y3="0.0677555" z3="7.26567441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92387696" y3="0.9189323" z3="7.39082703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39324015" y3="1.73190094" z3="8.35225954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42657847" y3="1.22419044" z3="9.33426465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41242391" y3="2.09692945" z3="8.12750695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73203619" y3="2.61059671" z3="8.44472354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87837272" y3="0.79497258" z3="7.26137192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59254862" y3="-0.03944156" z3="7.12323563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83232638" y3="1.34598159" z3="6.30683163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48414064" y3="0.22433566" z3="7.53381029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23285502" y3="-0.50813824" z3="6.7425208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47496948" y3="-0.3274424" z3="8.49380945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41707503" y3="1.32820629" z3="7.56491976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47146798" y3="2.26977181" z3="6.76092882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97481122" y3="1.50279268" z3="8.58018433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a24 a26" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6521,-1.3775,3.8262;-.4021,-.9541,4.8145;.2804,-1.7692,3.3788;-1.345,-2.2156,4.0095;-1.2959,-.3202,2.9322;-1.4164,-.7289,1.9105;-.6025,.5385,2.8365;-2.6562,.1834,3.4286;-3.3854,-.6455,3.403;-3.0126,.9608,2.7269;-2.6514,.7291,4.8547;-3.4784,1.4557,5.006;-1.7247,1.2983,5.0646;-2.8836,-.3336,5.9358;-2.6399,-.9278,8.3953;-3.4256,-1.6745,8.181;-2.9312,-.4166,9.3373;-1.3177,-1.6732,8.6508;-1.3661,-2.2079,9.6243;-.5066,-.9236,8.7471;-.9761,-2.6805,7.5509;-1.0124,-2.1702,6.5801;-1.7752,-3.4417,7.5106;.3794,-3.3769,7.7056;.4494,-4.1781,6.9474;.4347,-3.8799,8.6905;1.587,-2.4435,7.5354;1.6276,-1.676,8.3308;2.5406,-3.0025,7.5692;1.5392,-1.9128,6.5679;-3.4429,-1.4065,5.6231;-2.6056,.0678,7.2657;-1.9239,.9189,7.3908;-7.3932,1.7319,8.3523;-7.4266,1.2242,9.3343;-8.4124,2.0969,8.1275;-6.732,2.6106,8.4447;-6.8784,.795,7.2614;-7.5925,-.0394,7.1232;-6.8323,1.346,6.3068;-5.4841,.2243,7.5338;-5.2329,-.5081,6.7425;-5.475,-.3274,8.4938;-4.4171,1.3282,7.5649;-4.4715,2.2698,6.7609;-3.9748,1.5028,8.5802;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724440670176</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">0.007157743162 0.001242983907 0.038542078772 0.008512536324</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">-0.018101597 -0.003964262 0.000216799 0.000427343 0.000609540 0.000904372 0.001357414 0.001849851 0.002116429 0.002607881 0.003593902 0.004441526 0.004771300 0.005139312 0.005609392 0.006200271 0.006306251 0.006907179 0.007587761 0.009437461 0.011925960 0.013014893 0.014209100 0.015193963 0.018700759 0.020047094 0.022767241 0.024058679 0.026775804 0.031908223 0.033914360 0.034120681 0.036043508 0.042364154 0.045133704 0.046775419 0.047482357 0.050688119 0.050850683 0.051258513 0.052445977 0.053325963 0.054253470 0.055360045 0.055904100 0.057251008 0.058527339 0.059355759 0.061101964 0.071130272 0.071446189 0.071924696 0.073711794 0.074401991 0.075804595 0.080300420 0.082301316 0.083570594 0.090073875 0.093109236 0.096883800 0.097660504 0.100443178 0.101701637 0.107290768 0.110692780 0.112048443 0.115214665 0.116507851 0.131278976 0.132495367 0.139894320 0.142124746 0.148005174 0.153427833 0.155966074 0.160524807 0.170586079 0.175100967 0.178138179 0.186976261 0.192778152 0.203566694 0.212714835 0.214205299 0.217214322 0.221844762 0.243826209 0.254997773 0.259360775 0.303121163 0.314998447 0.356715319 0.378153857 0.417305957 0.462559280 0.495576731 0.516452211 0.578708490 0.627220236 0.629120632 0.654533159 0.677168614 0.737294351 0.749858481 0.756979754 0.770506385 0.778144351 0.780138994 0.780572398 0.786562092 0.789613586 0.800510117 0.816296456 0.820720878 0.832220120 0.840549929 0.841796981 0.843096541 0.859204272 0.864335766 0.887840656 0.893067963 0.893980327 0.901915937 0.911127536 0.915763164 0.923837013 0.957006434 0.969410927 1.355705124 1.445933759</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64750845" y3="-1.37905797" z3="3.83771678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40185315" y3="-0.95860332" z3="4.82791004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.2868915" y3="-1.771345" z3="3.39393736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34271136" y3="-2.21636428" z3="4.01506187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.28708489" y3="-0.31939674" z3="2.94151124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.40154991" y3="-0.72944841" z3="1.91770164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.59299987" y3="0.54093771" z3="2.85065879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.6507088" y3="0.1850463" z3="3.43131778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37983127" y3="-0.64389149" z3="3.40263353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.00370907" y3="0.96257318" z3="2.7278713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65041547" y3="0.73074367" z3="4.85758324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47392789" y3="1.45798513" z3="5.00693976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72412759" y3="1.29549492" z3="5.06836761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88379397" y3="-0.33283283" z3="5.93849474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.63813202" y3="-0.9283426" z3="8.39828362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42622649" y3="-1.67375168" z3="8.18570906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9282696" y3="-0.41443215" z3="9.33994135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31592024" y3="-1.675698" z3="8.65331735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36136911" y3="-2.20368362" z3="9.6299976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50493776" y3="-0.92639696" z3="8.74154184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.97934871" y3="-2.68679652" z3="7.55871998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.04348769" y3="-2.18574821" z3="6.57214133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77450013" y3="-3.45421995" z3="7.53493086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38492543" y3="-3.37165992" z3="7.69639898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45067866" y3="-4.18408008" z3="6.94708662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45535199" y3="-3.86424872" z3="8.68848511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57649195" y3="-2.43962003" z3="7.51321909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60842991" y3="-1.66158274" z3="8.29221958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52835666" y3="-2.99730694" z3="7.549044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.51955954" y3="-1.92346155" z3="6.53685314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44538439" y3="-1.40456998" z3="5.62467978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60072007" y3="0.064948" z3="7.2672519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92185333" y3="0.91853722" z3="7.39357928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39684085" y3="1.7327242" z3="8.34763693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43215857" y3="1.22782781" z3="9.33215835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41583967" y3="2.09729041" z3="8.11844747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.7361211" y3="2.61238622" z3="8.43919118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87894285" y3="0.79224926" z3="7.26015213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59197683" y3="-0.04313212" z3="7.12167185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83105074" y3="1.34076725" z3="6.30352401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48435971" y3="0.22454122" z3="7.53697901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23146481" y3="-0.50655529" z3="6.74698217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47497995" y3="-0.32610749" z3="8.49577176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42136814" y3="1.33207468" z3="7.5685343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47548491" y3="2.2722237" z3="6.76425157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97369509" y3="1.50443992" z3="8.58148138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6475,-1.3791,3.8377;-.4019,-.9586,4.8279;.2869,-1.7713,3.3939;-1.3427,-2.2164,4.0151;-1.2871,-.3194,2.9415;-1.4015,-.7294,1.9177;-.593,.5409,2.8507;-2.6507,.185,3.4313;-3.3798,-.6439,3.4026;-3.0037,.9626,2.7279;-2.6504,.7307,4.8576;-3.4739,1.458,5.0069;-1.7241,1.2955,5.0684;-2.8838,-.3328,5.9385;-2.6381,-.9283,8.3983;-3.4262,-1.6738,8.1857;-2.9283,-.4144,9.3399;-1.3159,-1.6757,8.6533;-1.3614,-2.2037,9.63;-.5049,-.9264,8.7415;-.9793,-2.6868,7.5587;-1.0435,-2.1857,6.5721;-1.7745,-3.4542,7.5349;.3849,-3.3717,7.6964;.4507,-4.1841,6.9471;.4554,-3.8642,8.6885;1.5765,-2.4396,7.5132;1.6084,-1.6616,8.2922;2.5284,-2.9973,7.549;1.5196,-1.9235,6.5369;-3.4454,-1.4046,5.6247;-2.6007,.0649,7.2673;-1.9219,.9185,7.3936;-7.3968,1.7327,8.3476;-7.4322,1.2278,9.3322;-8.4158,2.0973,8.1184;-6.7361,2.6124,8.4392;-6.8789,.7922,7.2602;-7.592,-.0431,7.1217;-6.8311,1.3408,6.3035;-5.4844,.2245,7.537;-5.2315,-.5066,6.747;-5.475,-.3261,8.4958;-4.4214,1.3321,7.5685;-4.4755,2.2722,6.7643;-3.9737,1.5044,8.5815;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724444443618</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">0.007457767556 0.001345674471 0.037490729689 0.008511486762</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">-0.018672030 -0.003851612 0.000225457 0.000428887 0.000611278 0.000908788 0.001362810 0.001859476 0.002120267 0.002607625 0.003601345 0.004442261 0.004770986 0.005140027 0.005813675 0.006213408 0.006372433 0.007080558 0.007605009 0.009444497 0.012034028 0.013866467 0.014309041 0.015259761 0.018718904 0.020165250 0.022768048 0.024135080 0.026868746 0.031941735 0.033933674 0.034143189 0.036045628 0.042365684 0.045147863 0.046775570 0.047534415 0.050689019 0.050861383 0.051345905 0.052471423 0.053353062 0.054264514 0.055359777 0.055928530 0.057278818 0.058751588 0.059415694 0.062528371 0.071128998 0.071501554 0.071927021 0.073720962 0.074406181 0.075816174 0.080361130 0.082300952 0.083571893 0.090267523 0.093696519 0.097014077 0.098313107 0.100587037 0.101700415 0.107336816 0.110921596 0.112047874 0.115224415 0.117098089 0.131281697 0.132549806 0.139927044 0.142819385 0.148004852 0.153438312 0.156959017 0.160993231 0.170598335 0.175108802 0.178142325 0.187112463 0.192802481 0.203572325 0.212772459 0.214212391 0.217214807 0.221815207 0.243762427 0.255007056 0.259347305 0.303115159 0.314993484 0.357038419 0.378247885 0.417832726 0.463418218 0.495710370 0.517731600 0.578811145 0.627235767 0.629155953 0.654539094 0.677856801 0.737294266 0.750209027 0.756993071 0.770763146 0.778151225 0.780226121 0.781386946 0.786571299 0.789649354 0.800655140 0.816334407 0.821255751 0.832238719 0.840695632 0.842479419 0.843350132 0.859213451 0.864340045 0.888576537 0.893073568 0.894056490 0.902720792 0.911127131 0.915770834 0.924808634 0.961309103 0.970771236 1.355706962 1.445941689</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64356707" y3="-1.38004493" z3="3.84503558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40338601" y3="-0.96023401" z3="4.83754321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29401797" y3="-1.77120241" z3="3.40617492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33889922" y3="-2.21874937" z3="4.01752187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.27930326" y3="-0.31930563" z3="2.94747912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.391904" y3="-0.72632998" z3="1.92382738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.58435739" y3="0.54007487" z3="2.85984762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.64283253" y3="0.18602113" z3="3.43394215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37355312" y3="-0.64100186" z3="3.40243539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9928455" y3="0.96481243" z3="2.73051921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64538333" y3="0.73024689" z3="4.86013784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47171503" y3="1.45729312" z3="5.00823203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7195132" y3="1.29750505" z3="5.07443298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88296859" y3="-0.33241547" z3="5.93964639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64157461" y3="-0.92828347" z3="8.39928185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4268207" y3="-1.67464674" z3="8.18464445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93276817" y3="-0.41862988" z3="9.34157165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31843308" y3="-1.67328592" z3="8.65243995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36088145" y3="-2.19936085" z3="9.62799026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50851778" y3="-0.92691805" z3="8.73928141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98584062" y3="-2.69186713" z3="7.56162081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.04812834" y3="-2.19962787" z3="6.58378766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77907536" y3="-3.46539871" z3="7.5553071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37610555" y3="-3.373625" z3="7.70213905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43963359" y3="-4.19604115" z3="6.96356806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45872921" y3="-3.85023166" z3="8.69966565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5668616" y3="-2.43213516" z3="7.48478196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.61179391" y3="-1.64041746" z3="8.25589913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52991698" y3="-2.97741469" z3="7.51697937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.49057499" y3="-1.9306462" z3="6.49936241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44239838" y3="-1.40462287" z3="5.62491878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60820857" y3="0.06847672" z3="7.27083298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92523819" y3="0.91855426" z3="7.39708162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39610121" y3="1.73292067" z3="8.34680043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43335524" y3="1.22845148" z3="9.33133877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41461329" y3="2.09797354" z3="8.11622711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73528362" y3="2.61227964" z3="8.43904756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87729846" y3="0.79225035" z3="7.25989707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59107174" y3="-0.0426268" z3="7.12118804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82820777" y3="1.34106109" z3="6.3040098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48408464" y3="0.22213692" z3="7.53623546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23285207" y3="-0.50890347" z3="6.74563319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4770486" y3="-0.32974447" z3="8.49485704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41619885" y3="1.32532853" z3="7.56750747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47091679" y3="2.26712652" z3="6.76324202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97645685" y3="1.50165423" z3="8.58397444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6436,-1.38,3.845;-.4034,-.9602,4.8375;.294,-1.7712,3.4062;-1.3389,-2.2187,4.0175;-1.2793,-.3193,2.9475;-1.3919,-.7263,1.9238;-.5844,.5401,2.8598;-2.6428,.186,3.4339;-3.3736,-.641,3.4024;-2.9928,.9648,2.7305;-2.6454,.7302,4.8601;-3.4717,1.4573,5.0082;-1.7195,1.2975,5.0744;-2.883,-.3324,5.9396;-2.6416,-.9283,8.3993;-3.4268,-1.6746,8.1846;-2.9328,-.4186,9.3416;-1.3184,-1.6733,8.6524;-1.3609,-2.1994,9.628;-.5085,-.9269,8.7393;-.9858,-2.6919,7.5616;-1.0481,-2.1996,6.5838;-1.7791,-3.4654,7.5553;.3761,-3.3736,7.7021;.4396,-4.196,6.9636;.4587,-3.8502,8.6997;1.5669,-2.4321,7.4848;1.6118,-1.6404,8.2559;2.5299,-2.9774,7.517;1.4906,-1.9306,6.4994;-3.4424,-1.4046,5.6249;-2.6082,.0685,7.2708;-1.9252,.9186,7.3971;-7.3961,1.7329,8.3468;-7.4334,1.2285,9.3313;-8.4146,2.098,8.1162;-6.7353,2.6123,8.439;-6.8773,.7923,7.2599;-7.5911,-.0426,7.1212;-6.8282,1.3411,6.304;-5.4841,.2221,7.5362;-5.2329,-.5089,6.7456;-5.477,-.3297,8.4949;-4.4162,1.3253,7.5675;-4.4709,2.2671,6.7632;-3.9765,1.5017,8.584;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724447680503</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">0.006842915796 0.001320615943 0.036974838582 0.008511687258</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">-0.019166379 -0.004159363 0.000224544 0.000435310 0.000612416 0.000908634 0.001363162 0.001864817 0.002120386 0.002612123 0.003601020 0.004442548 0.004796028 0.005140409 0.005800607 0.006213996 0.006386726 0.007066466 0.007604850 0.009494415 0.012031271 0.014025989 0.015026821 0.015433875 0.019051243 0.020257504 0.022771242 0.024341700 0.026987182 0.031950848 0.033933222 0.034140507 0.036049547 0.042365428 0.045181788 0.046775892 0.047542983 0.050689753 0.050864222 0.051447879 0.052515080 0.053405303 0.054264115 0.055362772 0.055930871 0.057279531 0.059156872 0.059430520 0.063131742 0.071133702 0.071793346 0.072117666 0.073738767 0.074572529 0.075835772 0.080459810 0.082314699 0.083577093 0.090314821 0.093877326 0.097013932 0.099034378 0.100568205 0.101803474 0.107347391 0.111133740 0.112048962 0.115256061 0.118447721 0.131285268 0.132686407 0.139943025 0.144285767 0.148656563 0.153464925 0.157359019 0.161445203 0.170597468 0.175125391 0.178149198 0.187404307 0.192807431 0.203572919 0.212792864 0.214240007 0.217223987 0.222162312 0.243753149 0.255043306 0.259337953 0.303159822 0.315144218 0.357362419 0.378254271 0.419161787 0.464499276 0.495714732 0.518506122 0.578854223 0.627235394 0.629168535 0.654552895 0.678028331 0.737296886 0.750336805 0.756993305 0.770854334 0.778200776 0.780238772 0.784818745 0.786595699 0.789659860 0.800674444 0.816335782 0.821609796 0.832475294 0.840699398 0.842490742 0.843405644 0.859431167 0.866027940 0.888892437 0.893085876 0.894096273 0.903203801 0.911127877 0.915777121 0.925748035 0.962488338 0.971632737 1.355712445 1.445956041</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63942085" y3="-1.38216248" z3="3.853067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40507861" y3="-0.96531443" z3="4.84767183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29967046" y3="-1.77256142" z3="3.4180727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3362223" y3="-2.22055345" z3="4.01965693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2687083" y3="-0.31891709" z3="2.95482644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.37660219" y3="-0.72457191" z3="1.92946467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.57178705" y3="0.53902744" z3="2.87173024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63419812" y3="0.18737105" z3="3.4355227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36478583" y3="-0.64011394" z3="3.40141975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9808032" y3="0.96616342" z3="2.7303475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64308187" y3="0.73240968" z3="4.8620137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47100331" y3="1.45771992" z3="5.00667811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71901092" y3="1.30108052" z3="5.07921919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88167997" y3="-0.33220774" z3="5.94030708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64456238" y3="-0.93088167" z3="8.40085834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43012971" y3="-1.67740551" z3="8.18519006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93814954" y3="-0.4184638" z3="9.34160867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32263232" y3="-1.67606971" z3="8.65866341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36018483" y3="-2.19152285" z3="9.64392515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50698312" y3="-0.92462579" z3="8.72823856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99550465" y3="-2.70400623" z3="7.575817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08355169" y3="-2.2227729" z3="6.57936213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77773657" y3="-3.47713976" z3="7.57590876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37998541" y3="-3.36941589" z3="7.70118797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43652152" y3="-4.19772406" z3="6.97046061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.47932948" y3="-3.83457319" z3="8.70359228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56065332" y3="-2.42634932" z3="7.45905974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.60596882" y3="-1.62719547" z3="8.21892429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52376932" y3="-2.96796606" z3="7.48666434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47713158" y3="-1.93727738" z3="6.4762784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4424696" y3="-1.40299333" z3="5.62257715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60506875" y3="0.06426654" z3="7.27116922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92450477" y3="0.91598219" z3="7.40023954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39668833" y3="1.73184061" z3="8.34722798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43269219" y3="1.22474522" z3="9.32942348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41479577" y3="2.09755316" z3="8.11979529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73498644" y3="2.61019775" z3="8.44064426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87999517" y3="0.79363002" z3="7.25835974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59378732" y3="-0.04099742" z3="7.11931956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83154575" y3="1.3436961" z3="6.30326137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48608716" y3="0.22362644" z3="7.53503313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23224564" y3="-0.50995076" z3="6.74531387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47840379" y3="-0.32658539" z3="8.49569285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42082224" y3="1.32921338" z3="7.56790203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47340112" y3="2.26977509" z3="6.76347321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97768734" y3="1.50247664" z3="8.58271803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6394,-1.3822,3.8531;-.4051,-.9653,4.8477;.2997,-1.7726,3.4181;-1.3362,-2.2206,4.0197;-1.2687,-.3189,2.9548;-1.3766,-.7246,1.9295;-.5718,.539,2.8717;-2.6342,.1874,3.4355;-3.3648,-.6401,3.4014;-2.9808,.9662,2.7303;-2.6431,.7324,4.862;-3.471,1.4577,5.0067;-1.719,1.3011,5.0792;-2.8817,-.3322,5.9403;-2.6446,-.9309,8.4009;-3.4301,-1.6774,8.1852;-2.9381,-.4185,9.3416;-1.3226,-1.6761,8.6587;-1.3602,-2.1915,9.6439;-.507,-.9246,8.7282;-.9955,-2.704,7.5758;-1.0836,-2.2228,6.5794;-1.7777,-3.4771,7.5759;.38,-3.3694,7.7012;.4365,-4.1977,6.9705;.4793,-3.8346,8.7036;1.5607,-2.4263,7.4591;1.606,-1.6272,8.2189;2.5238,-2.968,7.4867;1.4771,-1.9373,6.4763;-3.4425,-1.403,5.6226;-2.6051,.0643,7.2712;-1.9245,.916,7.4002;-7.3967,1.7318,8.3472;-7.4327,1.2247,9.3294;-8.4148,2.0976,8.1198;-6.735,2.6102,8.4406;-6.88,.7936,7.2584;-7.5938,-.041,7.1193;-6.8315,1.3437,6.3033;-5.4861,.2236,7.535;-5.2322,-.51,6.7453;-5.4784,-.3266,8.4957;-4.4208,1.3292,7.5679;-4.4734,2.2698,6.7635;-3.9777,1.5025,8.5827;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724417501333</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">0.010249159252 0.001833477334 0.039801655404 0.008512424815</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">-0.019372405 -0.007569126 0.000220742 0.000434720 0.000614628 0.000907854 0.001361542 0.001866793 0.002122255 0.002611927 0.003600720 0.004442573 0.004826698 0.005143467 0.005827880 0.006235729 0.006419758 0.007155421 0.007608185 0.009514700 0.012078925 0.014037885 0.015093216 0.015426426 0.019279104 0.020278555 0.022776546 0.024499006 0.027042799 0.031950446 0.033934576 0.034153484 0.036069565 0.042367130 0.045178826 0.046777214 0.047549987 0.050691133 0.050864312 0.051473693 0.052534509 0.053406544 0.054267006 0.055391886 0.055959976 0.057279047 0.059425044 0.059954897 0.063082815 0.071150659 0.071820609 0.072824871 0.074108205 0.075380173 0.075844533 0.081062928 0.082313117 0.083648208 0.090314612 0.093900019 0.097026459 0.099053299 0.100766713 0.102275185 0.107348422 0.111257799 0.112051117 0.115299909 0.120000284 0.131307679 0.132867531 0.139945822 0.145303129 0.152414766 0.154274087 0.157412282 0.161922516 0.170607825 0.175289260 0.178185141 0.188079528 0.192996745 0.203578598 0.213017073 0.214321598 0.217226248 0.223328043 0.243687838 0.255023470 0.259324042 0.303169707 0.315118331 0.357354444 0.378317206 0.419554685 0.464827675 0.495736598 0.518556419 0.578853348 0.627360956 0.629256965 0.654684309 0.678045812 0.737298239 0.750581803 0.757010941 0.770883445 0.778223282 0.780296425 0.786553618 0.789524513 0.790687577 0.800678417 0.816344475 0.822018760 0.832926183 0.840798643 0.842537539 0.843405591 0.859631998 0.871566325 0.889973989 0.893088578 0.894133447 0.903921300 0.911140769 0.915796589 0.927869624 0.962905086 0.971990377 1.355718220 1.445971103</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63447337" y3="-1.38413012" z3="3.86200903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40748067" y3="-0.97085921" z3="4.85964256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30780846" y3="-1.77325186" z3="3.43205086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33231804" y3="-2.22286851" z3="4.02098389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25842483" y3="-0.31890218" z3="2.96217938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.36140661" y3="-0.72344928" z3="1.93578091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.56044844" y3="0.53895834" z3="2.88384485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.62608553" y3="0.18801434" z3="3.43702024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35686252" y3="-0.63900809" z3="3.39953196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.96950141" y3="0.96707051" z3="2.73061251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64001433" y3="0.73225103" z3="4.86352245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4670393" y3="1.45790193" z3="5.00709078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71655425" y3="1.29943693" z3="5.08367039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88213284" y3="-0.33213949" z3="5.94063877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64699697" y3="-0.93094017" z3="8.40186938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4334259" y3="-1.67780769" z3="8.18713077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94029298" y3="-0.41891904" z3="9.34340837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32171577" y3="-1.67401352" z3="8.6563494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35700414" y3="-2.18418609" z3="9.64282911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5131748" y3="-0.92556324" z3="8.72640532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99868899" y3="-2.70672005" z3="7.57448428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09363972" y3="-2.23190892" z3="6.59322321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78606017" y3="-3.49968066" z3="7.60974932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38047919" y3="-3.36426184" z3="7.6971141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43808084" y3="-4.20320566" z3="6.97665992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49184144" y3="-3.81836176" z3="8.70054026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55009296" y3="-2.4193784" z3="7.43860194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.59282746" y3="-1.60810094" z3="8.18360543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51386463" y3="-2.95791035" z3="7.4668682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44995803" y3="-1.9481753" z3="6.43647674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44142086" y3="-1.40319519" z3="5.62181677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61000009" y3="0.06548904" z3="7.27307465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92683111" y3="0.91492418" z3="7.40279096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39615724" y3="1.73131792" z3="8.34967762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43187042" y3="1.22297835" z3="9.33229658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41494651" y3="2.09789616" z3="8.12224122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73405903" y3="2.60948979" z3="8.44398291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.87991104" y3="0.79396863" z3="7.25894965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59484496" y3="-0.03931778" z3="7.11811486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83128174" y3="1.34554105" z3="6.30428219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48665094" y3="0.22250235" z3="7.53357863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23635729" y3="-0.50727756" z3="6.7420813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47909282" y3="-0.32984219" z3="8.4916534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41923733" y3="1.32622187" z3="7.5658987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47225028" y3="2.26736085" z3="6.76101089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98026859" y3="1.50250806" z3="8.58254357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6345,-1.3841,3.862;-.4075,-.9709,4.8596;.3078,-1.7733,3.4321;-1.3323,-2.2229,4.021;-1.2584,-.3189,2.9622;-1.3614,-.7234,1.9358;-.5604,.539,2.8838;-2.6261,.188,3.437;-3.3569,-.639,3.3995;-2.9695,.9671,2.7306;-2.64,.7323,4.8635;-3.467,1.4579,5.0071;-1.7166,1.2994,5.0837;-2.8821,-.3321,5.9406;-2.647,-.9309,8.4019;-3.4334,-1.6778,8.1871;-2.9403,-.4189,9.3434;-1.3217,-1.674,8.6563;-1.357,-2.1842,9.6428;-.5132,-.9256,8.7264;-.9987,-2.7067,7.5745;-1.0936,-2.2319,6.5932;-1.7861,-3.4997,7.6097;.3805,-3.3643,7.6971;.4381,-4.2032,6.9767;.4918,-3.8184,8.7005;1.5501,-2.4194,7.4386;1.5928,-1.6081,8.1836;2.5139,-2.9579,7.4669;1.45,-1.9482,6.4365;-3.4414,-1.4032,5.6218;-2.61,.0655,7.2731;-1.9268,.9149,7.4028;-7.3962,1.7313,8.3497;-7.4319,1.223,9.3323;-8.4149,2.0979,8.1222;-6.7341,2.6095,8.444;-6.8799,.794,7.2589;-7.5948,-.0393,7.1181;-6.8313,1.3455,6.3043;-5.4867,.2225,7.5336;-5.2364,-.5073,6.7421;-5.4791,-.3298,8.4917;-4.4192,1.3262,7.5659;-4.4723,2.2674,6.761;-3.9803,1.5025,8.5825;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724314542821</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">0.015689774234 0.002713655875 0.041514381549 0.008512270032</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">-0.019711373 -0.013300949 0.000226990 0.000434025 0.000614791 0.000907664 0.001361138 0.001867967 0.002126785 0.002612455 0.003600817 0.004455418 0.004827176 0.005147154 0.005829538 0.006245839 0.006445985 0.007162939 0.007609265 0.009523308 0.012092494 0.014122716 0.015155169 0.015912742 0.019284413 0.020305467 0.022776110 0.024512052 0.027079289 0.031986004 0.033939860 0.034162655 0.036071884 0.042367557 0.045204054 0.046777187 0.047585778 0.050697596 0.050875229 0.051473430 0.052532885 0.053423594 0.054266412 0.055392664 0.056000786 0.057277901 0.059442198 0.060062139 0.063676441 0.071159717 0.071820860 0.072974871 0.074418029 0.075840472 0.076324411 0.082239237 0.082674039 0.083937322 0.090317602 0.093941961 0.097025526 0.099086520 0.100950555 0.103010390 0.107350551 0.111359345 0.112052787 0.115348181 0.121272346 0.131331081 0.132985401 0.139952605 0.145422280 0.153134976 0.157400003 0.160243897 0.164524589 0.170672669 0.175932539 0.178281097 0.189757921 0.195973727 0.203581887 0.213104873 0.214478603 0.217231098 0.229223633 0.244489462 0.255147361 0.259419537 0.303374881 0.315310038 0.357514811 0.378417868 0.419586655 0.464838214 0.495783477 0.518658452 0.579002856 0.627873296 0.629356963 0.655259356 0.678068673 0.737298528 0.751261936 0.757048582 0.771445519 0.778253433 0.780339452 0.786560305 0.789595263 0.796612273 0.800828248 0.816345998 0.822450828 0.833368267 0.840966525 0.842753778 0.843518091 0.859738535 0.882213490 0.893009754 0.893321522 0.894762580 0.905681542 0.911160582 0.915853435 0.935774879 0.963153972 0.972068616 1.355718500 1.445978619</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63049248" y3="-1.38683707" z3="3.87131048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41158419" y3="-0.97419403" z3="4.87218696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31616528" y3="-1.77419581" z3="3.4483134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32866632" y3="-2.22735841" z3="4.02296523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24885781" y3="-0.31955653" z3="2.96922499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3469616" y3="-0.72162052" z3="1.94174928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.54980472" y3="0.53805559" z3="2.89645928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61777418" y3="0.18804855" z3="3.43820879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34929196" y3="-0.63791752" z3="3.39836518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9576528" y3="0.96744355" z3="2.73053288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6363882" y3="0.73218563" z3="4.86447619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46534752" y3="1.45747242" z3="5.00274195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71379864" y3="1.3007803" z3="5.08741671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88101126" y3="-0.33280218" z3="5.94130242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64664545" y3="-0.93263486" z3="8.40244579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43185507" y3="-1.67882794" z3="8.18578043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94180727" y3="-0.41957965" z3="9.34220772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32514293" y3="-1.67715986" z3="8.66307349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35882861" y3="-2.18509339" z3="9.64686034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51238707" y3="-0.92835491" z3="8.72641311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00339431" y3="-2.71770658" z3="7.59195762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11258917" y3="-2.25340697" z3="6.59039849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77339907" y3="-3.49405423" z3="7.61526779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37496229" y3="-3.36972448" z3="7.69974634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42968144" y3="-4.21348474" z3="6.98812921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50319244" y3="-3.80816309" z3="8.71336416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53892177" y3="-2.41454569" z3="7.40626422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.58953182" y3="-1.58566701" z3="8.14209105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51184163" y3="-2.93999206" z3="7.44061383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43057542" y3="-1.95585396" z3="6.41299122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44591469" y3="-1.40124526" z3="5.62049557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60214475" y3="0.06015459" z3="7.27147351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92434538" y3="0.9137374" z3="7.40292787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39886062" y3="1.7305193" z3="8.35249817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43322823" y3="1.22159087" z3="9.33501576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41746778" y3="2.09773366" z3="8.12651641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73704334" y3="2.60897333" z3="8.4472035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88376349" y3="0.7944473" z3="7.25978872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59748156" y3="-0.03996459" z3="7.11861503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83654077" y3="1.3473471" z3="6.30605422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48911831" y3="0.22520404" z3="7.53126631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23596542" y3="-0.5019236" z3="6.73721872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47808465" y3="-0.33030818" z3="8.48719955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42751224" y3="1.33297131" z3="7.5667983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47771878" y3="2.27207119" z3="6.76205059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.97997025" y3="1.50389316" z3="8.57990743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6305,-1.3868,3.8713;-.4116,-.9742,4.8722;.3162,-1.7742,3.4483;-1.3287,-2.2274,4.023;-1.2489,-.3196,2.9692;-1.347,-.7216,1.9417;-.5498,.5381,2.8965;-2.6178,.188,3.4382;-3.3493,-.6379,3.3984;-2.9577,.9674,2.7305;-2.6364,.7322,4.8645;-3.4653,1.4575,5.0027;-1.7138,1.3008,5.0874;-2.881,-.3328,5.9413;-2.6466,-.9326,8.4024;-3.4319,-1.6788,8.1858;-2.9418,-.4196,9.3422;-1.3251,-1.6772,8.6631;-1.3588,-2.1851,9.6469;-.5124,-.9284,8.7264;-1.0034,-2.7177,7.592;-1.1126,-2.2534,6.5904;-1.7734,-3.4941,7.6153;.375,-3.3697,7.6997;.4297,-4.2135,6.9881;.5032,-3.8082,8.7134;1.5389,-2.4145,7.4063;1.5895,-1.5857,8.1421;2.5118,-2.94,7.4406;1.4306,-1.9559,6.413;-3.4459,-1.4012,5.6205;-2.6021,.0602,7.2715;-1.9243,.9137,7.4029;-7.3989,1.7305,8.3525;-7.4332,1.2216,9.335;-8.4175,2.0977,8.1265;-6.737,2.609,8.4472;-6.8838,.7944,7.2598;-7.5975,-.04,7.1186;-6.8365,1.3473,6.3061;-5.4891,.2252,7.5313;-5.236,-.5019,6.7372;-5.4781,-.3303,8.4872;-4.4275,1.333,7.5668;-4.4777,2.2721,6.7621;-3.98,1.5039,8.5799;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724311991418</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">0.017623158478 0.002822412699 0.033567900907 0.008512026618</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">-0.021573061 -0.009703947 0.000225953 0.000433382 0.000615274 0.000913039 0.001361785 0.001870265 0.002126544 0.002619736 0.003603520 0.004500612 0.004836232 0.005150527 0.005852063 0.006256242 0.006453587 0.007269843 0.007610325 0.009548742 0.012095518 0.014132072 0.015188073 0.016341699 0.019460489 0.020348689 0.022788133 0.024880408 0.027382665 0.032022099 0.033941099 0.034161881 0.036071953 0.042369433 0.045260055 0.046790105 0.047633335 0.050711882 0.050893614 0.051530333 0.052533447 0.053417454 0.054269761 0.055415335 0.056005075 0.057278243 0.059442703 0.060143428 0.063892749 0.071161089 0.071857225 0.072994696 0.074645721 0.075842664 0.076428983 0.082269892 0.083311187 0.084652129 0.090326382 0.094002895 0.097027105 0.099616403 0.100977545 0.103200301 0.107350773 0.111399868 0.112052803 0.115362141 0.121932857 0.131339554 0.132976643 0.139966535 0.145441946 0.153122183 0.157457228 0.161117411 0.166231536 0.170728909 0.176384670 0.178317563 0.190127146 0.202233645 0.203606325 0.213108119 0.214574252 0.217273021 0.235497575 0.249083774 0.256276108 0.260491572 0.303835111 0.316329667 0.358120864 0.378465567 0.421536053 0.466094539 0.495795825 0.519284311 0.579266340 0.628843107 0.629449610 0.656735536 0.678653033 0.737299517 0.752292793 0.757091354 0.772027771 0.778252691 0.780338675 0.786560307 0.789605481 0.798694448 0.801161903 0.816367817 0.822579966 0.833363343 0.841000370 0.842975770 0.845080029 0.859762634 0.884992482 0.893074069 0.893887336 0.898073764 0.909022514 0.911226211 0.915927288 0.956770986 0.966186536 0.972471140 1.355718140 1.445980773</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62543715" y3="-1.38907425" z3="3.87851486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41254884" y3="-0.9805982" z3="4.88085286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32332295" y3="-1.77422929" z3="3.4601373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32330618" y3="-2.23059117" z3="4.02374418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23872163" y3="-0.3201484" z3="2.97602287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33287367" y3="-0.7208338" z3="1.94744517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.5386781" y3="0.53649088" z3="2.90712053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60947289" y3="0.18789344" z3="3.43984672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34123249" y3="-0.63822306" z3="3.3960246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94626678" y3="0.96797008" z3="2.73132044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63350557" y3="0.73207393" z3="4.86637413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46391491" y3="1.45605958" z3="5.00493824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71213879" y3="1.30201501" z3="5.09301092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88073937" y3="-0.33264306" z3="5.9417057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65318352" y3="-0.93251721" z3="8.4039468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43618755" y3="-1.68026626" z3="8.18504243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95024458" y3="-0.42251444" z3="9.3443472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32843062" y3="-1.67451773" z3="8.66155736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35775223" y3="-2.17405143" z3="9.65565779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51223431" y3="-0.92416367" z3="8.71440912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.01130218" y3="-2.71952288" z3="7.59066146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13317779" y3="-2.26372548" z3="6.59502771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78329857" y3="-3.51573164" z3="7.64361917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37817931" y3="-3.35826978" z3="7.70028987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42663655" y3="-4.21528641" z3="6.99753285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51419353" y3="-3.78659632" z3="8.71142146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53225206" y3="-2.40389475" z3="7.39116601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57509331" y3="-1.58084778" z3="8.11335758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50644721" y3="-2.92718721" z3="7.41325026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.4073242" y3="-1.96140615" z3="6.37942332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43876645" y3="-1.4032894" z3="5.62007847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61474382" y3="0.0654139" z3="7.27610045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92982303" y3="0.91321544" z3="7.40675063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39499566" y3="1.72993416" z3="8.35680362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42903971" y3="1.21717551" z3="9.33658781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41381723" y3="2.09843629" z3="8.1341106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73242477" y3="2.60733715" z3="8.4539929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88224812" y3="0.79753159" z3="7.26013316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.59816614" y3="-0.03496966" z3="7.11814614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83589547" y3="1.35384977" z3="6.30845046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48883543" y3="0.22232235" z3="7.52694908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24057143" y3="-0.50423877" z3="6.73030859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47999011" y3="-0.33613996" z3="8.48255766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.41866731" y3="1.32302919" z3="7.56182546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46918527" y3="2.26440021" z3="6.75633348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98560025" y3="1.50078589" z3="8.58099084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6254,-1.3891,3.8785;-.4125,-.9806,4.8809;.3233,-1.7742,3.4601;-1.3233,-2.2306,4.0237;-1.2387,-.3201,2.976;-1.3329,-.7208,1.9474;-.5387,.5365,2.9071;-2.6095,.1879,3.4398;-3.3412,-.6382,3.396;-2.9463,.968,2.7313;-2.6335,.7321,4.8664;-3.4639,1.4561,5.0049;-1.7121,1.302,5.093;-2.8807,-.3326,5.9417;-2.6532,-.9325,8.4039;-3.4362,-1.6803,8.185;-2.9502,-.4225,9.3443;-1.3284,-1.6745,8.6616;-1.3578,-2.1741,9.6557;-.5122,-.9242,8.7144;-1.0113,-2.7195,7.5907;-1.1332,-2.2637,6.595;-1.7833,-3.5157,7.6436;.3782,-3.3583,7.7003;.4266,-4.2153,6.9975;.5142,-3.7866,8.7114;1.5323,-2.4039,7.3912;1.5751,-1.5808,8.1134;2.5064,-2.9272,7.4133;1.4073,-1.9614,6.3794;-3.4388,-1.4033,5.6201;-2.6147,.0654,7.2761;-1.9298,.9132,7.4068;-7.395,1.7299,8.3568;-7.429,1.2172,9.3366;-8.4138,2.0984,8.1341;-6.7324,2.6073,8.454;-6.8822,.7975,7.2601;-7.5982,-.035,7.1181;-6.8359,1.3538,6.3085;-5.4888,.2223,7.5269;-5.2406,-.5042,6.7303;-5.48,-.3361,8.4826;-4.4187,1.323,7.5618;-4.4692,2.2644,6.7563;-3.9856,1.5008,8.581;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724426963578</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">0.012188931957 0.002004165987 0.042926434397 0.008512196727</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">-0.022588780 -0.006339337 0.000221731 0.000440933 0.000628568 0.000913279 0.001364581 0.001877889 0.002128247 0.002627224 0.003608100 0.004555133 0.004836014 0.005186527 0.005856780 0.006263735 0.006523342 0.007567530 0.007661007 0.009546473 0.012102346 0.014146771 0.015216079 0.016331353 0.019448372 0.020347357 0.022810058 0.024982653 0.027434858 0.032021071 0.033941628 0.034164869 0.036081614 0.042377167 0.045282908 0.046813890 0.047672794 0.050725681 0.050914666 0.051588303 0.052533816 0.053526776 0.054309752 0.055495356 0.056014529 0.057278939 0.059445696 0.060623078 0.063879530 0.071161535 0.071911208 0.072992448 0.074706751 0.075851774 0.076423744 0.082285535 0.083353052 0.084744299 0.090326174 0.093994574 0.097029474 0.100699609 0.101109920 0.103291569 0.107352756 0.111439673 0.112053368 0.115363714 0.122774829 0.131356633 0.133035001 0.139973274 0.145839944 0.153730301 0.157546398 0.161101938 0.166414134 0.170726021 0.176361734 0.178315225 0.190127353 0.203160219 0.203741069 0.213431974 0.214897771 0.217271839 0.236537235 0.251454575 0.257747309 0.264746601 0.303822124 0.316448205 0.358218160 0.378472425 0.422959423 0.468050784 0.495823076 0.519911489 0.579590280 0.629190756 0.629874004 0.658056770 0.680236465 0.737299795 0.752495581 0.757090184 0.772161167 0.778259174 0.780412031 0.786561592 0.789661550 0.799024444 0.801264806 0.816401673 0.822582858 0.833593156 0.841001662 0.842989580 0.851359421 0.859771153 0.885165998 0.893073904 0.893893164 0.898677252 0.909858848 0.911278162 0.915941565 0.962233656 0.972300829 0.974221250 1.355720161 1.445980851</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62032421" y3="-1.393009" z3="3.88766352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41524921" y3="-0.98736206" z3="4.89322971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.33173893" y3="-1.77616089" z3="3.4747249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31901376" y3="-2.23482411" z3="4.02516258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22766636" y3="-0.32144419" z3="2.98410688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31560959" y3="-0.7200395" z3="1.95403309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52655006" y3="0.53518074" z3="2.92169744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60064468" y3="0.18720144" z3="3.44119236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33239659" y3="-0.63846232" z3="3.39475482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9336082" y3="0.96727729" z3="2.73085676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62962445" y3="0.73161402" z3="4.86722768">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70889927" y3="1.29946607" z3="5.09549206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87973005" y3="-0.33327943" z3="5.94187937">
                           <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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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33065312" y3="-1.67309637" z3="8.66340722">
                           <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="-0.52153281" y3="-0.92388816" z3="8.7158456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.01838974" y3="-2.72522757" z3="7.59772173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37336475" y3="-3.35737766" z3="7.69414669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42508005" y3="-4.21534144" z3="7.00217917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52692127" y3="-3.77177967" z3="8.71344423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51838285" y3="-2.40360971" z3="7.36079772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57136556" y3="-1.54529003" z3="8.07043114">
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                        </atom>
                        <atom elementType="H" id="a29" x3="2.4959819" y3="-2.91749003" z3="7.39176886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.39396195" y3="-1.9756176" z3="6.35688663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43613801" y3="-1.40399158" z3="5.61787275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61607141" y3="0.06340415" z3="7.27606601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93261084" y3="0.91247298" z3="7.40921137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39343609" y3="1.72780604" z3="8.36172852">
                           <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="a36" x3="-8.41244095" y3="2.09762704" z3="8.14353215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72985696" y3="2.60444064" z3="8.45977906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88489903" y3="0.79889882" z3="7.26069853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60202156" y3="-0.03201233" z3="7.11700985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83992746" y3="1.35841675" z3="6.31057515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49084146" y3="0.22235869" z3="7.52344203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24469111" y3="-0.50242864" z3="6.72450961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47879874" y3="-0.33842378" z3="8.47726648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42195139" y3="1.3248379" z3="7.56060843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47067555" y3="2.26613165" z3="6.75603099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98884906" y3="1.50038466" z3="8.58010439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6203,-1.393,3.8877;-.4152,-.9874,4.8932;.3317,-1.7762,3.4747;-1.319,-2.2348,4.0252;-1.2277,-.3214,2.9841;-1.3156,-.72,1.954;-.5266,.5352,2.9217;-2.6006,.1872,3.4412;-3.3324,-.6385,3.3948;-2.9336,.9673,2.7309;-2.6296,.7316,4.8672;-3.4584,1.4566,5.0028;-1.7089,1.2995,5.0955;-2.8797,-.3333,5.9419;-2.6562,-.9334,8.4045;-3.44,-1.6822,8.1869;-2.954,-.4216,9.3448;-1.3307,-1.6731,8.6634;-1.3578,-2.1683,9.6571;-.5215,-.9239,8.7158;-1.0184,-2.7252,7.5977;-1.1511,-2.2776,6.6012;-1.7854,-3.522,7.6637;.3734,-3.3574,7.6941;.4251,-4.2153,7.0022;.5269,-3.7718,8.7134;1.5184,-2.4036,7.3608;1.5714,-1.5453,8.0704;2.496,-2.9175,7.3918;1.394,-1.9756,6.3569;-3.4361,-1.404,5.6179;-2.6161,.0634,7.2761;-1.9326,.9125,7.4092;-7.3934,1.7278,8.3617;-7.4247,1.2115,9.3398;-8.4124,2.0976,8.1435;-6.7299,2.6044,8.4598;-6.8849,.7989,7.2607;-7.602,-.032,7.117;-6.8399,1.3584,6.3106;-5.4908,.2224,7.5234;-5.2447,-.5024,6.7245;-5.4788,-.3384,8.4773;-4.422,1.3248,7.5606;-4.4707,2.2661,6.756;-3.9888,1.5004,8.5801;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724393912231</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">0.014809482860 0.002257433362 0.040860947001 0.008512654125</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">-0.023005556 -0.009237679 0.000232059 0.000439529 0.000628843 0.000915829 0.001363070 0.001894124 0.002127371 0.002630421 0.003614721 0.004558886 0.004839207 0.005201254 0.005857439 0.006270102 0.006565870 0.007587009 0.007779768 0.009572976 0.012105896 0.014155388 0.015239076 0.016528870 0.019539111 0.020442931 0.022817143 0.024999620 0.027550646 0.032043661 0.033960406 0.034179184 0.036114948 0.042379401 0.045280564 0.046819600 0.047691857 0.050738162 0.050923296 0.051611115 0.052533271 0.053697360 0.054416532 0.055567569 0.056100826 0.057287081 0.059447376 0.060930444 0.063867514 0.071161243 0.071913822 0.072991882 0.074712177 0.075915719 0.076447793 0.082319415 0.083360463 0.084733787 0.090339622 0.094112692 0.097067072 0.100882427 0.102329229 0.103737043 0.107353575 0.111485651 0.112054851 0.115365061 0.123826923 0.131383219 0.133111646 0.139973990 0.146259203 0.155132394 0.157567814 0.161262371 0.170540476 0.170977441 0.176568543 0.178329375 0.190711981 0.203124333 0.203752356 0.214132446 0.217202754 0.217950639 0.236817236 0.251879891 0.257994556 0.266980500 0.303845070 0.316452176 0.358212987 0.378494572 0.423302390 0.469675177 0.495902710 0.520437823 0.580015898 0.629209887 0.630383253 0.658658766 0.681858513 0.737305577 0.752496285 0.757103020 0.774017509 0.778310817 0.780476604 0.786561990 0.789674855 0.800195998 0.804408209 0.816400830 0.822582177 0.834004557 0.841004175 0.842990705 0.859753038 0.862268882 0.885397106 0.893082192 0.893893281 0.898966291 0.910221622 0.911351906 0.915944496 0.963322318 0.972643975 0.977555132 1.355738662 1.445987633</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6159926" y3="-1.39664377" z3="3.89628364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41984806" y3="-0.99117202" z3="4.90474436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34036408" y3="-1.77874077" z3="3.49075827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31487888" y3="-2.24026086" z3="4.02695971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.21729746" y3="-0.32324909" z3="2.98997478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30084099" y3="-0.71924377" z3="1.95895307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51477956" y3="0.5326131" z3="2.93282255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59100207" y3="0.18657133" z3="3.44133402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32341501" y3="-0.63821282" z3="3.39361225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92062798" y3="0.96638171" z3="2.72929895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62567462" y3="0.73184307" z3="4.86695948">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9572841" y3="-0.421181" z3="9.34196691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33407214" y3="-1.67776016" z3="8.66929683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.01981327" y3="-2.73187874" z3="7.60801791">
                           <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="a24" x3="0.37741289" y3="-3.35373405" z3="7.70041505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42041284" y3="-4.22623971" z3="7.01514405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53922345" y3="-3.75719406" z3="8.71784724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55714685" y3="-1.54484305" z3="8.03672338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.49510213" y3="-2.90124367" z3="7.37000686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.36848635" y3="-1.982133" z3="6.31602568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44138833" y3="-1.40143356" z3="5.61586738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60597159" y3="0.05796909" z3="7.27344934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9280106" y3="0.91031538" z3="7.40895418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39599389" y3="1.72554526" z3="8.36829414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4234259" y3="1.20625552" z3="9.34537356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41599814" y3="2.09617595" z3="8.15375136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.73214897" y3="2.60190997" z3="8.46718666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89024637" y3="0.80026186" z3="7.26225119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60632756" y3="-0.03149874" z3="7.11743795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84951879" y3="1.36293136" z3="6.31386466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49409045" y3="0.2271448" z3="7.51889241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24515774" y3="-0.49054269" z3="6.71536353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47773173" y3="-0.33891686" z3="8.4684303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43246565" y3="1.33408578" z3="7.56074767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4794811" y3="2.27438596" z3="6.75643311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98951206" y3="1.5037103" z3="8.57550225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.616,-1.3966,3.8963;-.4198,-.9912,4.9047;.3404,-1.7787,3.4908;-1.3149,-2.2403,4.027;-1.2173,-.3232,2.99;-1.3008,-.7192,1.959;-.5148,.5326,2.9328;-2.591,.1866,3.4413;-3.3234,-.6382,3.3936;-2.9206,.9664,2.7293;-2.6257,.7318,4.867;-3.458,1.4552,4.9966;-1.7064,1.303,5.0987;-2.8779,-.3336,5.9413;-2.6562,-.9347,8.4045;-3.4397,-1.6819,8.184;-2.9573,-.4212,9.342;-1.3341,-1.6778,8.6693;-1.3627,-2.1714,9.6616;-.519,-.9284,8.7161;-1.0198,-2.7319,7.608;-1.167,-2.291,6.6069;-1.7784,-3.5285,7.6776;.3774,-3.3537,7.7004;.4204,-4.2262,7.0151;.5392,-3.7572,8.7178;1.5162,-2.3901,7.3416;1.5571,-1.5448,8.0367;2.4951,-2.9012,7.37;1.3685,-1.9821,6.316;-3.4414,-1.4014,5.6159;-2.606,.058,7.2734;-1.928,.9103,7.409;-7.396,1.7255,8.3683;-7.4234,1.2063,9.3454;-8.416,2.0962,8.1538;-6.7321,2.6019,8.4672;-6.8902,.8003,7.2623;-7.6063,-.0315,7.1174;-6.8495,1.3629,6.3139;-5.4941,.2271,7.5189;-5.2452,-.4905,6.7154;-5.4777,-.3389,8.4684;-4.4325,1.3341,7.5607;-4.4795,2.2744,6.7564;-3.9895,1.5037,8.5755;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724385062754</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">0.012918651598 0.002333943518 0.030734222746 0.008513058955</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">-0.028111662 -0.005589042 0.000229845 0.000446853 0.000632119 0.000915093 0.001375808 0.001912167 0.002127539 0.002633558 0.003613568 0.004626194 0.004838844 0.005208974 0.005857325 0.006327138 0.006574342 0.007587954 0.007799284 0.009591476 0.012108557 0.014166723 0.015239335 0.016709599 0.019605908 0.020491621 0.022818821 0.025137378 0.027857339 0.032069648 0.033987683 0.034206601 0.036120213 0.042379584 0.045307797 0.046819506 0.047689270 0.050743456 0.050922357 0.051608617 0.052536348 0.053691660 0.054440607 0.055572904 0.056119588 0.057289399 0.059456443 0.060928934 0.063874043 0.071161123 0.071943398 0.072997669 0.074889777 0.075979244 0.076509381 0.082324760 0.083459863 0.084872391 0.090356959 0.094204907 0.097098798 0.100880455 0.102502192 0.104222996 0.107354028 0.111499125 0.112056320 0.115365321 0.124464771 0.131399039 0.133117097 0.139978932 0.146291914 0.155585005 0.157581356 0.161526225 0.170709592 0.174372399 0.177446738 0.178386443 0.191607936 0.203427364 0.203853062 0.214240749 0.217239159 0.225579232 0.238009617 0.252489574 0.258201971 0.270385217 0.303995647 0.316730665 0.358232850 0.378501628 0.423295395 0.471029446 0.495978452 0.521119201 0.581073746 0.629223498 0.631003772 0.658984482 0.682656250 0.737351102 0.752675323 0.757126708 0.775963998 0.778384171 0.780487161 0.786562270 0.789686407 0.800323338 0.809940058 0.816420692 0.822797982 0.834347140 0.841005387 0.842997557 0.859771235 0.873442426 0.885857715 0.893170657 0.893913936 0.900715191 0.911012860 0.912390755 0.915983733 0.963908688 0.972733991 0.981289001 1.355903460 1.446008874</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60951603" y3="-1.399476" z3="3.90369744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41933744" y3="-0.99937534" z3="4.91343083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34856769" y3="-1.77945763" z3="3.50232487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30840183" y3="-2.24318731" z3="4.02712505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.20533257" y3="-0.32433771" z3="2.99758911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28373421" y3="-0.71966825" z3="1.96539759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50211584" y3="0.53078166" z3="2.94467863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58233401" y3="0.18505642" z3="3.44245241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31374474" y3="-0.64112015" z3="3.38992619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.90944396" y3="0.96452216" z3="2.72860037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6240675" y3="0.73129143" z3="4.86805952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45783868" y3="1.45307401" z3="4.99802101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70690036" y3="1.30426429" z3="5.10370452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87833723" y3="-0.33321013" z3="5.94162225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66323423" y3="-0.93251814" z3="8.40580906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44437646" y3="-1.68199326" z3="8.18476088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9641836" y3="-0.42261896" z3="9.34538957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33686882" y3="-1.67066665" z3="8.66616223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35900362" y3="-2.15596993" z3="9.6674382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52192699" y3="-0.92017872" z3="8.70450502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.02871738" y3="-2.73411213" z3="7.60903686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.1844675" y3="-2.30311763" z3="6.60519222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78231076" y3="-3.5398578" z3="7.69702965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37029676" y3="-3.34970792" z3="7.69296891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41896732" y3="-4.22399652" z3="7.01982762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5455607" y3="-3.73989746" z3="8.71860047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49735901" y3="-2.3905912" z3="7.31939446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54545409" y3="-1.52376424" z3="8.00598916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.48609321" y3="-2.88907176" z3="7.34724257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.34995192" y3="-1.9897576" z3="6.30563889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43150278" y3="-1.40478625" z3="5.61554944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62285807" y3="0.06581897" z3="7.27829098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93693992" y3="0.91264706" z3="7.41239496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39018181" y3="1.72374919" z3="8.37643087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41597786" y3="1.19973362" z3="9.35102411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41064631" y3="2.09588732" z3="8.16680783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72591137" y3="2.59946686" z3="8.47836563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8881157" y3="0.80361448" z3="7.26436965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60707642" y3="-0.02551507" z3="7.11815171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84833936" y3="1.37124933" z3="6.31882013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49382132" y3="0.22283004" z3="7.51278584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25298833" y3="-0.4929608" z3="6.70500107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47879065" y3="-0.34832202" z3="8.46039606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42195295" y3="1.32170352" z3="7.55317762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4682705" y3="2.26373821" z3="6.74823715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9966524" y3="1.50026425" z3="8.57646961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6095,-1.3995,3.9037;-.4193,-.9994,4.9134;.3486,-1.7795,3.5023;-1.3084,-2.2432,4.0271;-1.2053,-.3243,2.9976;-1.2837,-.7197,1.9654;-.5021,.5308,2.9447;-2.5823,.1851,3.4425;-3.3137,-.6411,3.3899;-2.9094,.9645,2.7286;-2.6241,.7313,4.8681;-3.4578,1.4531,4.998;-1.7069,1.3043,5.1037;-2.8783,-.3332,5.9416;-2.6632,-.9325,8.4058;-3.4444,-1.682,8.1848;-2.9642,-.4226,9.3454;-1.3369,-1.6707,8.6662;-1.359,-2.156,9.6674;-.5219,-.9202,8.7045;-1.0287,-2.7341,7.609;-1.1845,-2.3031,6.6052;-1.7823,-3.5399,7.697;.3703,-3.3497,7.693;.419,-4.224,7.0198;.5456,-3.7399,8.7186;1.4974,-2.3906,7.3194;1.5455,-1.5238,8.006;2.4861,-2.8891,7.3472;1.35,-1.9898,6.3056;-3.4315,-1.4048,5.6155;-2.6229,.0658,7.2783;-1.9369,.9126,7.4124;-7.3902,1.7237,8.3764;-7.416,1.1997,9.351;-8.4106,2.0959,8.1668;-6.7259,2.5995,8.4784;-6.8881,.8036,7.2644;-7.6071,-.0255,7.1182;-6.8483,1.3712,6.3188;-5.4938,.2228,7.5128;-5.253,-.493,6.705;-5.4788,-.3483,8.4604;-4.422,1.3217,7.5532;-4.4683,2.2637,6.7482;-3.9967,1.5003,8.5765;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724479367915</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">0.005336910111 0.001299660847 0.034467828120 0.008511415470</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">-0.031946462 -0.002383560 0.000228310 0.000452000 0.000642163 0.000919712 0.001410109 0.001970468 0.002133135 0.002639629 0.003614180 0.004792713 0.004856592 0.005229858 0.005893895 0.006465294 0.006595842 0.007588542 0.008210700 0.009599101 0.012127633 0.014217599 0.015267465 0.016766153 0.019629017 0.020534330 0.022833819 0.025204597 0.027939340 0.032072434 0.034000491 0.034235912 0.036120872 0.042379716 0.045354174 0.046825469 0.047704140 0.050745509 0.050932036 0.051635479 0.052535799 0.053707113 0.054452469 0.055579001 0.056120385 0.057287886 0.059462189 0.060999538 0.063894454 0.071161058 0.072059533 0.073058427 0.075042955 0.076014038 0.076604517 0.082324690 0.083492975 0.084967384 0.090364962 0.094206251 0.097120322 0.100905807 0.102494651 0.104230631 0.107353939 0.111499885 0.112056770 0.115365921 0.124636987 0.131401154 0.133118537 0.139979276 0.146307647 0.155614698 0.157659986 0.161621289 0.170719706 0.174607823 0.177489737 0.178382272 0.191685711 0.203489729 0.203919897 0.214247364 0.217263655 0.228124315 0.240371700 0.253254225 0.258291268 0.272837385 0.303993452 0.316751781 0.358249015 0.378505014 0.423297467 0.471891745 0.495979217 0.522001761 0.582150938 0.629297643 0.631516901 0.659191668 0.682699941 0.737424776 0.752890993 0.757129476 0.776297636 0.778427951 0.780491343 0.786566790 0.789764518 0.800324192 0.811412714 0.816431514 0.823737822 0.834448695 0.841008578 0.843013608 0.859785619 0.875197381 0.885878798 0.893217093 0.893944637 0.901936660 0.911135855 0.914715219 0.916331895 0.963943271 0.973172472 0.983528247 1.356085677 1.446021516</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60348955" y3="-1.40098797" z3="3.91057525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42263634" y3="-0.99932932" z3="4.92296069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.35977562" y3="-1.77795138" z3="3.51667252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30074186" y3="-2.24770778" z3="4.02756531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.19672858" y3="-0.32624389" z3="3.00076608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.27120389" y3="-0.7217196" z3="1.96860282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.4936618" y3="0.52979173" z3="2.95067128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57432047" y3="0.18334795" z3="3.44083173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30578411" y3="-0.64187974" z3="3.3877105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.89835879" y3="0.96244871" z3="2.72560146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61970868" y3="0.72965128" z3="4.86534952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.452792" y3="1.45168498" z3="4.99082275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70354109" y3="1.3013687" z3="5.10201308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87789072" y3="-0.33437134" z3="5.93894271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66694434" y3="-0.93486101" z3="8.40343661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44896565" y3="-1.68341684" z3="8.18063111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97116397" y3="-0.4224512" z3="9.34086531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34355567" y3="-1.67634498" z3="8.67094683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37181122" y3="-2.16182079" z3="9.6674072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53176794" y3="-0.92924805" z3="8.71462867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03296561" y3="-2.74013682" z3="7.61813672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.19983771" y3="-2.31357085" z3="6.616117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78198816" y3="-3.54977096" z3="7.71522426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37449059" y3="-3.34392846" z3="7.69917931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41679201" y3="-4.22804228" z3="7.0321961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55889905" y3="-3.72499743" z3="8.72203252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49644592" y3="-2.37970493" z3="7.30145446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53838022" y3="-1.49998395" z3="7.97152133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47988177" y3="-2.87827094" z3="7.33687613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.34125969" y3="-2.00185508" z3="6.27158153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43535717" y3="-1.40351433" z3="5.6113381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61919357" y3="0.06122085" z3="7.27435781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93585005" y3="0.90961467" z3="7.41067916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38834905" y3="1.71999032" z3="8.3885588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.40768425" y3="1.18764583" z3="9.35790508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40975447" y3="2.09360715" z3="8.18901849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72343659" y3="2.59485527" z3="8.49374762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89298066" y3="0.80880944" z3="7.26664269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61237188" y3="-0.01938358" z3="7.11769072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85793846" y3="1.38331888" z3="6.32522095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49653499" y3="0.22737458" z3="7.50574101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25701006" y3="-0.48503194" z3="6.69334306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47585953" y3="-0.3485001" z3="8.45044807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42755656" y3="1.32833864" z3="7.54891381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47135536" y3="2.26912793" z3="6.74323208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99880287" y3="1.50328484" z3="8.56972999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6035,-1.401,3.9106;-.4226,-.9993,4.923;.3598,-1.778,3.5167;-1.3007,-2.2477,4.0276;-1.1967,-.3262,3.0008;-1.2712,-.7217,1.9686;-.4937,.5298,2.9507;-2.5743,.1833,3.4408;-3.3058,-.6419,3.3877;-2.8984,.9624,2.7256;-2.6197,.7297,4.8653;-3.4528,1.4517,4.9908;-1.7035,1.3014,5.102;-2.8779,-.3344,5.9389;-2.6669,-.9349,8.4034;-3.449,-1.6834,8.1806;-2.9712,-.4225,9.3409;-1.3436,-1.6763,8.6709;-1.3718,-2.1618,9.6674;-.5318,-.9292,8.7146;-1.033,-2.7401,7.6181;-1.1998,-2.3136,6.6161;-1.782,-3.5498,7.7152;.3745,-3.3439,7.6992;.4168,-4.228,7.0322;.5589,-3.725,8.722;1.4964,-2.3797,7.3015;1.5384,-1.5,7.9715;2.4799,-2.8783,7.3369;1.3413,-2.0019,6.2716;-3.4354,-1.4035,5.6113;-2.6192,.0612,7.2744;-1.9359,.9096,7.4107;-7.3883,1.72,8.3886;-7.4077,1.1876,9.3579;-8.4098,2.0936,8.189;-6.7234,2.5949,8.4937;-6.893,.8088,7.2666;-7.6124,-.0194,7.1177;-6.8579,1.3833,6.3252;-5.4965,.2274,7.5057;-5.257,-.485,6.6933;-5.4759,-.3485,8.4504;-4.4276,1.3283,7.5489;-4.4714,2.2691,6.7432;-3.9988,1.5033,8.5697;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724472998413</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">0.004481875124 0.001036291046 0.026879411881 0.008513734614</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">-0.032364886 -0.002561269 0.000240655 0.000453151 0.000660822 0.000912006 0.001419334 0.002028468 0.002156022 0.002641820 0.003613904 0.004813195 0.004894269 0.005230434 0.005907245 0.006513557 0.006816337 0.007591396 0.009281007 0.009726644 0.012192249 0.014315683 0.015298625 0.016772682 0.019629589 0.020560267 0.022834972 0.025198688 0.027939999 0.032079541 0.033999565 0.034241513 0.036123380 0.042380193 0.045378567 0.046826268 0.047727253 0.050745269 0.050946388 0.051682160 0.052541526 0.053737413 0.054505993 0.055590176 0.056172049 0.057288685 0.059467452 0.061273641 0.063963512 0.071160973 0.072213646 0.073172925 0.075174616 0.076056462 0.076756321 0.082323705 0.083501979 0.085138510 0.090371589 0.094211649 0.097134508 0.100982980 0.102782960 0.104557760 0.107354426 0.111567689 0.112063820 0.115368729 0.124622169 0.131401983 0.133124208 0.139984578 0.146393094 0.155619450 0.157681510 0.161621277 0.170739525 0.174610664 0.177590324 0.178417787 0.191757853 0.203545322 0.204063393 0.214250405 0.217289094 0.228210012 0.241299570 0.253623286 0.258345241 0.274779032 0.303990867 0.316749473 0.358284880 0.378576929 0.423349114 0.472127492 0.495990438 0.522536961 0.582820843 0.629389790 0.631762997 0.659223093 0.682951064 0.737438442 0.753276968 0.757129183 0.776391454 0.778449110 0.780493700 0.786570562 0.789808791 0.800328421 0.811416179 0.816452806 0.824542019 0.834454498 0.841010441 0.843026225 0.859786469 0.875229809 0.887112218 0.893219526 0.893965457 0.902287831 0.911166818 0.915257766 0.916824067 0.964357363 0.974215768 0.983628099 1.356135463 1.446022997</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59339598" y3="-1.40291708" z3="3.91965469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42214094" y3="-1.00238638" z3="4.93377364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.37400842" y3="-1.77612526" z3="3.53278821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28812438" y3="-2.25248347" z3="4.03024899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.18216096" y3="-0.32949559" z3="3.00650135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.24926186" y3="-0.72468469" z3="1.97350078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.47977512" y3="0.52682582" z3="2.96129084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56421779" y3="0.17799575" z3="3.43795166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29380355" y3="-0.64929942" z3="3.38165464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.8864011" y3="0.95544535" z3="2.71977471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61879314" y3="0.72681199" z3="4.86220618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45482397" y3="1.44727772" z3="4.98254241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70488206" y3="1.30199227" z3="5.10378964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87957104" y3="-0.33693311" z3="5.93546757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67225171" y3="-0.93525565" z3="8.40168818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45223563" y3="-1.68550171" z3="8.17837338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97896228" y3="-0.42255633" z3="9.33795873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34752261" y3="-1.67204909" z3="8.67115197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37065806" y3="-2.15111767" z3="9.67479692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53163511" y3="-0.92089187" z3="8.70461735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03816508" y3="-2.74174407" z3="7.62048909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20791799" y3="-2.32216631" z3="6.61704963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78264122" y3="-3.55031389" z3="7.72270624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36817613" y3="-3.34131636" z3="7.69448744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41529891" y3="-4.22875483" z3="7.03698819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5626294" y3="-3.71041451" z3="8.72487416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48001066" y3="-2.37600499" z3="7.28639283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52166803" y3="-1.50225098" z3="7.95227248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47593805" y3="-2.86139581" z3="7.31453273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.31438028" y3="-2.00190873" z3="6.26298077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43644531" y3="-1.40613578" z3="5.606677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62305043" y3="0.05940042" z3="7.27137949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9387447" y3="0.90685271" z3="7.40817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38388958" y3="1.71568667" z3="8.40570224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39760014" y3="1.17571211" z3="9.37196412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40684559" y3="2.09146447" z3="8.21444344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71807618" y3="2.58958893" z3="8.51425353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89602172" y3="0.81354396" z3="7.27291906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61766508" y3="-0.01182439" z3="7.12034197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.86534568" y3="1.39641104" z3="6.33621355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49923767" y3="0.22881672" z3="7.49785533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26669247" y3="-0.47539359" z3="6.67812686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47312847" y3="-0.35472508" z3="8.43685215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42978463" y3="1.32886434" z3="7.54168064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47227059" y3="2.26901399" z3="6.73534168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00193888" y3="1.50479862" z3="8.56346178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5934,-1.4029,3.9197;-.4221,-1.0024,4.9338;.374,-1.7761,3.5328;-1.2881,-2.2525,4.0302;-1.1822,-.3295,3.0065;-1.2493,-.7247,1.9735;-.4798,.5268,2.9613;-2.5642,.178,3.438;-3.2938,-.6493,3.3817;-2.8864,.9554,2.7198;-2.6188,.7268,4.8622;-3.4548,1.4473,4.9825;-1.7049,1.302,5.1038;-2.8796,-.3369,5.9355;-2.6723,-.9353,8.4017;-3.4522,-1.6855,8.1784;-2.979,-.4226,9.338;-1.3475,-1.672,8.6712;-1.3707,-2.1511,9.6748;-.5316,-.9209,8.7046;-1.0382,-2.7417,7.6205;-1.2079,-2.3222,6.617;-1.7826,-3.5503,7.7227;.3682,-3.3413,7.6945;.4153,-4.2288,7.037;.5626,-3.7104,8.7249;1.48,-2.376,7.2864;1.5217,-1.5023,7.9523;2.4759,-2.8614,7.3145;1.3144,-2.0019,6.263;-3.4364,-1.4061,5.6067;-2.6231,.0594,7.2714;-1.9387,.9069,7.4082;-7.3839,1.7157,8.4057;-7.3976,1.1757,9.372;-8.4068,2.0915,8.2144;-6.7181,2.5896,8.5143;-6.896,.8135,7.2729;-7.6177,-.0118,7.1203;-6.8653,1.3964,6.3362;-5.4992,.2288,7.4979;-5.2667,-.4754,6.6781;-5.4731,-.3547,8.4369;-4.4298,1.3289,7.5417;-4.4723,2.269,6.7353;-4.0019,1.5048,8.5635;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724461326638</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">0.005737337203 0.001160872166 0.032470229821 0.008512377111</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">-0.032478926 -0.003433301 0.000226666 0.000507378 0.000666189 0.000920310 0.001421552 0.002044512 0.002154227 0.002642052 0.003618867 0.004833829 0.004921585 0.005251401 0.005934512 0.006533692 0.007037890 0.007597290 0.009494643 0.010208262 0.012321176 0.014393478 0.015315237 0.016773687 0.019629184 0.020570208 0.022848779 0.025227541 0.028146824 0.032116966 0.033999807 0.034241356 0.036123349 0.042380428 0.045385456 0.046826584 0.047759579 0.050748594 0.050955145 0.051688730 0.052548282 0.053733328 0.054530708 0.055587456 0.056208568 0.057303578 0.059532130 0.062342596 0.064151232 0.071162376 0.072257413 0.073292703 0.075257047 0.076092848 0.077136484 0.082328701 0.083505813 0.085287662 0.090384032 0.094307026 0.097183002 0.101054099 0.102963774 0.105549898 0.107363188 0.111843271 0.112107672 0.115384192 0.124822701 0.131406423 0.133126071 0.139989953 0.146409760 0.155677299 0.157706639 0.161691689 0.170746434 0.174666143 0.177764637 0.178477820 0.192014013 0.203571085 0.204182629 0.214251506 0.217309235 0.228214586 0.241632699 0.253751836 0.258353245 0.275903581 0.303998827 0.316775088 0.358295311 0.378602429 0.423360073 0.472400506 0.495996304 0.523134674 0.583071145 0.629416841 0.631805672 0.659339836 0.683891204 0.737439019 0.753868568 0.757131182 0.777058091 0.778542980 0.780512062 0.786575089 0.789808066 0.800341435 0.811457516 0.816473190 0.825471032 0.834578227 0.841012847 0.843062647 0.859794718 0.875245554 0.889580831 0.893332950 0.894040906 0.902516401 0.911175222 0.915389979 0.917000909 0.964955125 0.975773574 0.983728920 1.356136774 1.446025343</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58441231" y3="-1.4014705" z3="3.92401686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41851868" y3="-1.00229898" z3="4.93817515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.38441392" y3="-1.77211609" z3="3.54103595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27751948" y3="-2.25209703" z3="4.03115187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.17123566" y3="-0.32944916" z3="3.00807395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.23230693" y3="-0.72589364" z3="1.97507183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.47093568" y3="0.52939982" z3="2.96559931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55631841" y3="0.17441778" z3="3.4325489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28316554" y3="-0.65521373" z3="3.37425739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.87758962" y3="0.94968001" z3="2.71156202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61959413" y3="0.72505838" z3="4.85554049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4606681" y3="1.44164505" z3="4.97035632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7095859" y3="1.30591498" z3="5.10090695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88077965" y3="-0.33855793" z3="5.92908142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67470011" y3="-0.93556413" z3="8.39515088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45214462" y3="-1.68726378" z3="8.1694442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9852768" y3="-0.42317725" z3="9.3302409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3491679" y3="-1.67004236" z3="8.66847568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37345935" y3="-2.14493996" z3="9.67293961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53697576" y3="-0.91815541" z3="8.70094475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04004874" y3="-2.74731467" z3="7.62440792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22024046" y3="-2.33637971" z3="6.61188866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78184855" y3="-3.56408088" z3="7.73763965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36868555" y3="-3.34138693" z3="7.70515014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41668141" y3="-4.23446315" z3="7.05277307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55925727" y3="-3.7044864" z3="8.72892924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4754977" y3="-2.37366174" z3="7.28432054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51359584" y3="-1.47469068" z3="7.93679294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.46683407" y3="-2.85730944" z3="7.32201905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.3051742" y3="-2.01630934" z3="6.24758377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43843751" y3="-1.40739034" z3="5.60002032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6232539" y3="0.05760454" z3="7.2642565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93988691" y3="0.90583432" z3="7.40120783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38024073" y3="1.71087627" z3="8.42613801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38764977" y3="1.16031085" z3="9.38623331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40364914" y3="2.09013706" z3="8.24691367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71286369" y3="2.58276492" z3="8.54008902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90128328" y3="0.82038902" z3="7.28000987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62408503" y3="-0.00381895" z3="7.12494955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87766749" y3="1.41292958" z3="6.34912229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50276616" y3="0.23323549" z3="7.48899873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27410887" y3="-0.46446123" z3="6.66146017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47014762" y3="-0.35861347" z3="8.42302767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43378155" y3="1.33254125" z3="7.53475826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47419023" y3="2.27260734" z3="6.7291044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00360451" y3="1.50571645" z3="8.55551921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5844,-1.4015,3.924;-.4185,-1.0023,4.9382;.3844,-1.7721,3.541;-1.2775,-2.2521,4.0312;-1.1712,-.3294,3.0081;-1.2323,-.7259,1.9751;-.4709,.5294,2.9656;-2.5563,.1744,3.4325;-3.2832,-.6552,3.3743;-2.8776,.9497,2.7116;-2.6196,.7251,4.8555;-3.4607,1.4416,4.9704;-1.7096,1.3059,5.1009;-2.8808,-.3386,5.9291;-2.6747,-.9356,8.3952;-3.4521,-1.6873,8.1694;-2.9853,-.4232,9.3302;-1.3492,-1.67,8.6685;-1.3735,-2.1449,9.6729;-.537,-.9182,8.7009;-1.04,-2.7473,7.6244;-1.2202,-2.3364,6.6119;-1.7818,-3.5641,7.7376;.3687,-3.3414,7.7052;.4167,-4.2345,7.0528;.5593,-3.7045,8.7289;1.4755,-2.3737,7.2843;1.5136,-1.4747,7.9368;2.4668,-2.8573,7.322;1.3052,-2.0163,6.2476;-3.4384,-1.4074,5.6;-2.6233,.0576,7.2643;-1.9399,.9058,7.4012;-7.3802,1.7109,8.4261;-7.3876,1.1603,9.3862;-8.4036,2.0901,8.2469;-6.7129,2.5828,8.5401;-6.9013,.8204,7.28;-7.6241,-.0038,7.1249;-6.8777,1.4129,6.3491;-5.5028,.2332,7.489;-5.2741,-.4645,6.6615;-5.4701,-.3586,8.423;-4.4338,1.3325,7.5348;-4.4742,2.2726,6.7291;-4.0036,1.5057,8.5555;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724389816878</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">0.008753294190 0.001761563426 0.032697099589 0.008512534377</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">-0.032593894 -0.008297563 0.000271358 0.000539099 0.000665517 0.000914554 0.001459676 0.002043731 0.002154492 0.002643731 0.003615035 0.004835990 0.005071390 0.005385799 0.005964298 0.006856452 0.007572545 0.007677886 0.009504590 0.010145027 0.012305975 0.014401055 0.015324881 0.016825731 0.019634629 0.020591013 0.022887661 0.025276309 0.028304793 0.032153761 0.034000304 0.034250305 0.036124743 0.042381060 0.045384218 0.046826594 0.047777156 0.050758059 0.050954322 0.051773409 0.052552007 0.053751661 0.054554126 0.055628951 0.056217900 0.057428114 0.059649648 0.063536330 0.068566414 0.071171412 0.072257320 0.073354699 0.075356692 0.076115826 0.077627145 0.082359113 0.083529003 0.085506547 0.090403034 0.094647392 0.097256363 0.101156701 0.103038950 0.107301798 0.107650020 0.112034173 0.112836279 0.115443077 0.125545414 0.131416249 0.133185859 0.139989993 0.146449286 0.155884160 0.158385206 0.162503164 0.170748484 0.174665907 0.177761414 0.178471554 0.192071570 0.203579151 0.204173763 0.214252483 0.217305109 0.228229965 0.241603182 0.253781947 0.258385704 0.278050576 0.303989889 0.316820627 0.358297214 0.378606058 0.423833129 0.472623352 0.495997098 0.523208487 0.583134133 0.629417517 0.632131690 0.660903583 0.685410714 0.737439345 0.753954605 0.757134341 0.777849958 0.779573137 0.780748245 0.786574997 0.789942623 0.800361852 0.811538606 0.816476572 0.825964833 0.834844188 0.841015549 0.843070559 0.859824354 0.875406634 0.892638593 0.893735009 0.896214678 0.903658103 0.911176417 0.915624744 0.917332177 0.965402691 0.976891889 0.983939281 1.356137840 1.446028030</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57508706" y3="-1.39989913" z3="3.92909168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41922084" y3="-0.99631088" z3="4.94537333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.400624" y3="-1.76642849" z3="3.55430526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26477793" y3="-2.25459551" z3="4.03210078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.16177017" y3="-0.33126083" z3="3.00870707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.21627705" y3="-0.72848117" z3="1.97599681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.46429162" y3="0.52952461" z3="2.96919227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55082844" y3="0.16828068" z3="3.42617082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27423951" y3="-0.664092" z3="3.36641235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.87144646" y3="0.94091237" z3="2.70223691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62174583" y3="0.7217385" z3="4.84759903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46267421" y3="1.43635342" z3="4.9588732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7145421" y3="1.30359137" z3="5.09352403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88250723" y3="-0.34051008" z3="5.92273509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68179172" y3="-0.9351102" z3="8.38972155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46028038" y3="-1.68592859" z3="8.16227892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99361288" y3="-0.4207881" z3="9.32386242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35922606" y3="-1.67400223" z3="8.6676885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38715574" y3="-2.14804846" z3="9.66929304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5469055" y3="-0.92580791" z3="8.70416284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04804659" y3="-2.74930864" z3="7.62724837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22214031" y3="-2.33765541" z3="6.62612024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78615641" y3="-3.5627503" z3="7.74018829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36681386" y3="-3.33528609" z3="7.70332176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4125336" y3="-4.23846331" z3="7.05907945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57517143" y3="-3.68598291" z3="8.74645721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47213087" y3="-2.36610889" z3="7.27323414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.500627" y3="-1.48278602" z3="7.92129066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.46332527" y3="-2.85132259" z3="7.31523411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.31430215" y3="-2.01555493" z3="6.24740284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43656254" y3="-1.41113272" z3="5.59416203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62771219" y3="0.05786218" z3="7.25830421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94349551" y3="0.90560827" z3="7.39461726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37431292" y3="1.70673725" z3="8.44669497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37540606" y3="1.14544509" z3="9.40031619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39855156" y3="2.08948761" z3="8.27961077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70501798" y3="2.57661909" z3="8.56558551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90515769" y3="0.82756838" z3="7.28768851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63011338" y3="0.00573544" z3="7.13047385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88839647" y3="1.42909035" z3="6.36222386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50547011" y3="0.23648414" z3="7.48072795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28456117" y3="-0.4551696" z3="6.6462939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46663407" y3="-0.36250872" z3="8.40997925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43413447" y3="1.33367571" z3="7.52563923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47334238" y3="2.27328744" z3="6.71917765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00590444" y3="1.50774803" z3="8.54749013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5751,-1.3999,3.9291;-.4192,-.9963,4.9454;.4006,-1.7664,3.5543;-1.2648,-2.2546,4.0321;-1.1618,-.3313,3.0087;-1.2163,-.7285,1.976;-.4643,.5295,2.9692;-2.5508,.1683,3.4262;-3.2742,-.6641,3.3664;-2.8714,.9409,2.7022;-2.6217,.7217,4.8476;-3.4627,1.4364,4.9589;-1.7145,1.3036,5.0935;-2.8825,-.3405,5.9227;-2.6818,-.9351,8.3897;-3.4603,-1.6859,8.1623;-2.9936,-.4208,9.3239;-1.3592,-1.674,8.6677;-1.3872,-2.148,9.6693;-.5469,-.9258,8.7042;-1.048,-2.7493,7.6272;-1.2221,-2.3377,6.6261;-1.7862,-3.5628,7.7402;.3668,-3.3353,7.7033;.4125,-4.2385,7.0591;.5752,-3.686,8.7465;1.4721,-2.3661,7.2732;1.5006,-1.4828,7.9213;2.4633,-2.8513,7.3152;1.3143,-2.0156,6.2474;-3.4366,-1.4111,5.5942;-2.6277,.0579,7.2583;-1.9435,.9056,7.3946;-7.3743,1.7067,8.4467;-7.3754,1.1454,9.4003;-8.3986,2.0895,8.2796;-6.705,2.5766,8.5656;-6.9052,.8276,7.2877;-7.6301,.0057,7.1305;-6.8884,1.4291,6.3622;-5.5055,.2365,7.4807;-5.2846,-.4552,6.6463;-5.4666,-.3625,8.41;-4.4341,1.3337,7.5256;-4.4733,2.2733,6.7192;-4.0059,1.5077,8.5475;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724259111885</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">0.011353827345 0.002546092719 0.032708113032 0.008512596934</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">-0.033082360 -0.012485774 0.000301304 0.000558379 0.000679150 0.000913589 0.001461690 0.002045847 0.002158544 0.002646123 0.003616715 0.004839294 0.005071956 0.005378325 0.005977529 0.006861829 0.007549445 0.007663875 0.009506129 0.010357785 0.012419040 0.014475968 0.015345548 0.017014267 0.019666706 0.020686207 0.022883857 0.025280007 0.028296405 0.032151384 0.034000810 0.034247825 0.036125325 0.042381054 0.045395402 0.046826835 0.047795337 0.050759916 0.050964585 0.051961741 0.052640951 0.053750010 0.054619112 0.055703703 0.056370701 0.057600177 0.059688711 0.063499745 0.071164421 0.072251676 0.073176891 0.075053621 0.076060809 0.076554759 0.082142904 0.083418904 0.084787478 0.087181605 0.090454640 0.095328270 0.097457724 0.101259237 0.103033969 0.107310438 0.108132850 0.112050797 0.113965617 0.115702165 0.127689795 0.131420392 0.133390687 0.139993824 0.146773075 0.155873787 0.159307507 0.166385359 0.170748836 0.174810339 0.177812120 0.178483970 0.192137183 0.203619444 0.204714159 0.214257263 0.217301030 0.228558294 0.241662177 0.253824510 0.258433116 0.281355177 0.304002698 0.317004542 0.358337188 0.378643905 0.424790640 0.472766284 0.495999301 0.523293552 0.584399634 0.629419740 0.634143386 0.665185144 0.689983860 0.737439473 0.753955804 0.757141051 0.778105678 0.780204317 0.785698495 0.786577086 0.791144051 0.800422374 0.812007973 0.816477870 0.827217469 0.834861172 0.841020020 0.843085603 0.859823548 0.876207495 0.892912556 0.893805479 0.899012171 0.908306591 0.911187477 0.916029111 0.921048190 0.965795949 0.977966546 0.983945691 1.356138648 1.446028035</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.5676009" y3="-1.39823126" z3="3.93508903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4204151" y3="-0.99292237" z3="4.95137737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4115929" y3="-1.76095253" z3="3.56714798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25438799" y3="-2.25586021" z3="4.03477063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.1526668" y3="-0.33325822" z3="3.00929285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.20023586" y3="-0.73138827" z3="1.9763841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.45766414" y3="0.52942071" z3="2.9726075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.54508096" y3="0.16236231" z3="3.41941735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26565777" y3="-0.6722769" z3="3.35901171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.86522278" y3="0.93243667" z3="2.69254974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62274832" y3="0.7181759" z3="4.839582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46676385" y3="1.43068015" z3="4.9444056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7180975" y3="1.30413745" z3="5.08692419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88310457" y3="-0.34399164" z3="5.91596004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68564888" y3="-0.93720539" z3="8.3839981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46605564" y3="-1.68588942" z3="8.1545249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00157598" y3="-0.41962687" z3="9.31495279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36553252" y3="-1.67633768" z3="8.67135168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3977825" y3="-2.14745305" z3="9.67830073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54913335" y3="-0.92733432" z3="8.70558551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04578752" y3="-2.7505177" z3="7.63360412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22918639" y3="-2.3407753" z3="6.62342453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78366863" y3="-3.56532352" z3="7.74674043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36814805" y3="-3.33664499" z3="7.71061121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42173114" y3="-4.22442339" z3="7.06474376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5644789" y3="-3.68905301" z3="8.73424502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46959355" y3="-2.37242663" z3="7.27974341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50420469" y3="-1.46826143" z3="7.92255106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47353485" y3="-2.84265745" z3="7.31580936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.29445399" y3="-2.0283633" z3="6.23619565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44062091" y3="-1.41343383" z3="5.58660699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62144908" y3="0.05085654" z3="7.24925503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94232093" y3="0.9020508" z3="7.38779751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37038111" y3="1.7015002" z3="8.4672867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36405851" y3="1.12983451" z3="9.414912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39561878" y3="2.08713739" z3="8.31231888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6994189" y3="2.56959677" z3="8.59097823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.91143444" y3="0.83432248" z3="7.29519978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63771642" y3="0.01454463" z3="7.13544676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.90188012" y3="1.44490894" z3="6.37557743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5097925" y3="0.24283529" z3="7.47175005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29293199" y3="-0.44147299" z3="6.63018591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46192145" y3="-0.36343098" z3="8.39564959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44323478" y3="1.3429553" z3="7.51791053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47909781" y3="2.27963879" z3="6.71027288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00581119" y3="1.51257406" z3="8.53583763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5676,-1.3982,3.9351;-.4204,-.9929,4.9514;.4116,-1.761,3.5671;-1.2544,-2.2559,4.0348;-1.1527,-.3333,3.0093;-1.2002,-.7314,1.9764;-.4577,.5294,2.9726;-2.5451,.1624,3.4194;-3.2657,-.6723,3.359;-2.8652,.9324,2.6925;-2.6227,.7182,4.8396;-3.4668,1.4307,4.9444;-1.7181,1.3041,5.0869;-2.8831,-.344,5.916;-2.6856,-.9372,8.384;-3.4661,-1.6859,8.1545;-3.0016,-.4196,9.315;-1.3655,-1.6763,8.6714;-1.3978,-2.1475,9.6783;-.5491,-.9273,8.7056;-1.0458,-2.7505,7.6336;-1.2292,-2.3408,6.6234;-1.7837,-3.5653,7.7467;.3681,-3.3366,7.7106;.4217,-4.2244,7.0647;.5645,-3.6891,8.7342;1.4696,-2.3724,7.2797;1.5042,-1.4683,7.9226;2.4735,-2.8427,7.3158;1.2945,-2.0284,6.2362;-3.4406,-1.4134,5.5866;-2.6214,.0509,7.2493;-1.9423,.9021,7.3878;-7.3704,1.7015,8.4673;-7.3641,1.1298,9.4149;-8.3956,2.0871,8.3123;-6.6994,2.5696,8.591;-6.9114,.8343,7.2952;-7.6377,.0145,7.1354;-6.9019,1.4449,6.3756;-5.5098,.2428,7.4718;-5.2929,-.4415,6.6302;-5.4619,-.3634,8.3956;-4.4432,1.343,7.5179;-4.4791,2.2796,6.7103;-4.0058,1.5126,8.5358;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724295431175</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">0.011179277923 0.002272574879 0.033627586274 0.008512675967</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">-0.034666290 -0.008063587 0.000309952 0.000622282 0.000676291 0.000918175 0.001517127 0.002058248 0.002175675 0.002655661 0.003614627 0.004841972 0.005095283 0.005455119 0.005973418 0.006893020 0.007586399 0.008587911 0.009552039 0.010351053 0.012527567 0.014479207 0.015345817 0.017223588 0.019705466 0.020741798 0.022914035 0.025280628 0.028391438 0.032215271 0.034001419 0.034263525 0.036128783 0.042381227 0.045437715 0.046831636 0.047981131 0.050806406 0.050973811 0.052003228 0.052719969 0.053794214 0.054625222 0.055698634 0.056537982 0.057590365 0.059701505 0.063754136 0.071168688 0.072302554 0.073173824 0.075122325 0.076082041 0.076673234 0.082286414 0.083526154 0.085579394 0.090403940 0.094538244 0.097115735 0.099413043 0.101268351 0.104254379 0.107437151 0.108323456 0.112051132 0.114135772 0.115788744 0.130504269 0.131520859 0.133574034 0.139996835 0.147006710 0.155934021 0.159479697 0.168970545 0.171052251 0.175228034 0.177859946 0.178481768 0.192308021 0.203620313 0.205615115 0.214255745 0.217350720 0.229428163 0.242318797 0.254180552 0.258529517 0.283356384 0.304003877 0.317118250 0.358571684 0.378660290 0.424782609 0.472798295 0.496012669 0.524193741 0.585597313 0.629419578 0.636271497 0.667204234 0.695264804 0.737439406 0.753962257 0.757147909 0.778109933 0.780277757 0.786574643 0.789242960 0.799198154 0.800953593 0.812825584 0.816487955 0.829832531 0.836109214 0.841022566 0.843090903 0.859832118 0.876363142 0.893009260 0.893807172 0.899287574 0.910791075 0.911212929 0.916057608 0.927822329 0.965897293 0.977946793 0.984651844 1.356151603 1.446029289</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56038098" y3="-1.39432601" z3="3.93815499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41422642" y3="-0.98965469" z3="4.9523466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41677154" y3="-1.75625024" z3="3.57118486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.24635445" y3="-2.25101635" z3="4.03946901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.14510176" y3="-0.33272897" z3="3.0085881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.1882375" y3="-0.73463677" z3="1.97669076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.45392313" y3="0.53369474" z3="2.97153566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.54022193" y3="0.15827834" z3="3.41319824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25756235" y3="-0.67929112" z3="3.35166889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.86147367" y3="0.92619876" z3="2.68444765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62423337" y3="0.71504968" z3="4.83242291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47420127" y3="1.42306822" z3="4.93433001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72331966" y3="1.30793486" z3="5.08365918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88488718" y3="-0.3465917" z3="5.90845192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69025826" y3="-0.93631123" z3="8.3773658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46545368" y3="-1.68885226" z3="8.14668405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01051303" y3="-0.42130439" z3="9.30762669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36691727" y3="-1.66797623" z3="8.66727089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4010523" y3="-2.13780761" z3="9.67261486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55493048" y3="-0.91804133" z3="8.70369018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04926094" y3="-2.75170186" z3="7.62943412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22645354" y3="-2.34833683" z3="6.61710035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78524791" y3="-3.57011211" z3="7.74656808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36385938" y3="-3.33415878" z3="7.71513934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41491947" y3="-4.24591231" z3="7.07740071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5639876" y3="-3.6779732" z3="8.75215281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4665564" y3="-2.36493769" z3="7.27887651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49154383" y3="-1.46769885" z3="7.91754987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.45903585" y3="-2.84239671" z3="7.33166042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30238864" y3="-2.02544512" z3="6.24334818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43852319" y3="-1.41762438" z3="5.57928692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62982378" y3="0.05240055" z3="7.24327813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94697065" y3="0.90067593" z3="7.38092665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36203573" y3="1.69542723" z3="8.48913658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34976596" y3="1.1130228" z3="9.43044704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38789831" y3="2.08431309" z3="8.34594647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68902328" y3="2.56125206" z3="8.61832388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.91325301" y3="0.84100225" z3="7.30357091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6428584" y3="0.02479907" z3="7.13981219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.90909443" y3="1.46224197" z3="6.39097967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51159044" y3="0.24428611" z3="7.46192217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30481258" y3="-0.4325565" z3="6.61231249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45748819" y3="-0.37062873" z3="8.37940237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44036375" y3="1.34025912" z3="7.50664772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47645274" y3="2.27734246" z3="6.69815016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00886601" y3="1.51348095" z3="8.52711325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5604,-1.3943,3.9382;-.4142,-.9897,4.9523;.4168,-1.7563,3.5712;-1.2464,-2.251,4.0395;-1.1451,-.3327,3.0086;-1.1882,-.7346,1.9767;-.4539,.5337,2.9715;-2.5402,.1583,3.4132;-3.2576,-.6793,3.3517;-2.8615,.9262,2.6844;-2.6242,.715,4.8324;-3.4742,1.4231,4.9343;-1.7233,1.3079,5.0837;-2.8849,-.3466,5.9085;-2.6903,-.9363,8.3774;-3.4655,-1.6889,8.1467;-3.0105,-.4213,9.3076;-1.3669,-1.668,8.6673;-1.4011,-2.1378,9.6726;-.5549,-.918,8.7037;-1.0493,-2.7517,7.6294;-1.2265,-2.3483,6.6171;-1.7852,-3.5701,7.7466;.3639,-3.3342,7.7151;.4149,-4.2459,7.0774;.564,-3.678,8.7522;1.4666,-2.3649,7.2789;1.4915,-1.4677,7.9175;2.459,-2.8424,7.3317;1.3024,-2.0254,6.2433;-3.4385,-1.4176,5.5793;-2.6298,.0524,7.2433;-1.947,.9007,7.3809;-7.362,1.6954,8.4891;-7.3498,1.113,9.4304;-8.3879,2.0843,8.3459;-6.689,2.5613,8.6183;-6.9133,.841,7.3036;-7.6429,.0248,7.1398;-6.9091,1.4622,6.391;-5.5116,.2443,7.4619;-5.3048,-.4326,6.6123;-5.4575,-.3706,8.3794;-4.4404,1.3403,7.5066;-4.4765,2.2773,6.6982;-4.0089,1.5135,8.5271;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724410009648</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">0.006664693671 0.001384655117 0.034550125103 0.008513782741</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">-0.035332728 -0.003440756 0.000335167 0.000662767 0.000707150 0.000912593 0.001519965 0.002061730 0.002169539 0.002680917 0.003611937 0.004898566 0.005115180 0.005530920 0.005980818 0.006891337 0.007589091 0.009071043 0.009579794 0.010493626 0.012543172 0.014484685 0.015345989 0.017310538 0.019713921 0.020750138 0.022933651 0.025282591 0.028402773 0.032271203 0.034003549 0.034325109 0.036128663 0.042384403 0.045477478 0.046843931 0.048099375 0.050859746 0.050972340 0.052003155 0.052732002 0.053844259 0.054624833 0.055784360 0.056712499 0.057646072 0.059703425 0.063912702 0.071168117 0.072590366 0.073194202 0.075121733 0.076084036 0.076702054 0.082290732 0.083565445 0.085724123 0.090414881 0.095071219 0.097343052 0.100351893 0.101549712 0.105676586 0.107524721 0.111545870 0.112053592 0.114122811 0.115783086 0.131312608 0.132668640 0.134031754 0.139997738 0.147005021 0.156051628 0.159475808 0.169043623 0.171507418 0.175304162 0.177856836 0.178515119 0.192341006 0.203624856 0.205773961 0.214303554 0.217383398 0.229418426 0.242819824 0.254244965 0.258571903 0.283307580 0.304009103 0.317175134 0.358956627 0.378671622 0.425092299 0.473073507 0.496138495 0.525599529 0.585972168 0.629420279 0.637552197 0.667255193 0.696390502 0.737439821 0.753965973 0.757197764 0.778115475 0.780312003 0.786574772 0.789856849 0.800369503 0.804678643 0.813467357 0.816539529 0.831002339 0.840629907 0.841933340 0.843297744 0.859879497 0.877068518 0.893090142 0.893807840 0.899287720 0.911017815 0.911336370 0.916079789 0.927806436 0.965912623 0.978413892 0.986286630 1.356151747 1.446032390</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.55479944" y3="-1.39157594" z3="3.94142702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42155281" y3="-0.97780511" z3="4.95846411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43367973" y3="-1.74869981" z3="3.58596774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23643582" y3="-2.25411005" z3="4.03876604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.14046823" y3="-0.33574303" z3="3.00577757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.17870443" y3="-0.73950419" z3="1.9750169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.45172176" y3="0.53174604" z3="2.96915119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.53924302" y3="0.15141756" z3="3.40485911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25302226" y3="-0.68912617" z3="3.34316229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.86091754" y3="0.91618822" z3="2.6729285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63046175" y3="0.71169904" z3="4.82306606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4803137" y3="1.41762499" z3="4.92150351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73224305" y3="1.30533351" z3="5.07501904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89028961" y3="-0.34922534" z3="5.90058728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69501987" y3="-0.93865256" z3="8.36908654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46980722" y3="-1.69126212" z3="8.13631145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01735532" y3="-0.42144214" z3="9.29825644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37395618" y3="-1.67288877" z3="8.66329901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40963048" y3="-2.14282518" z3="9.66956981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56111398" y3="-0.92041634" z3="8.7014177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04963909" y3="-2.7492661" z3="7.62763791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.21912351" y3="-2.34051307" z3="6.62059941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78624692" y3="-3.5652383" z3="7.7362157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36321765" y3="-3.33478262" z3="7.71854804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42167849" y3="-4.22972695" z3="7.07757739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5584772" y3="-3.68119097" z3="8.75409304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46635947" y3="-2.36711091" z3="7.29370772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48777687" y3="-1.46471255" z3="7.93112159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.46313581" y3="-2.84271922" z3="7.35000421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.30955932" y3="-2.02893264" z3="6.25346287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44601353" y3="-1.4194689" z3="5.57232811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63021348" y3="0.0486972" z3="7.23397809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94726719" y3="0.89719244" z3="7.37050172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35408962" y3="1.69116203" z3="8.51028251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33491812" y3="1.09856219" z3="9.44470301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38003243" y3="2.08344927" z3="8.38049659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67853043" y3="2.55418579" z3="8.64356274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.91678812" y3="0.84856509" z3="7.31211341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.64808277" y3="0.03390152" z3="7.14725242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.92042882" y3="1.47866248" z3="6.40563679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51413662" y3="0.2497073" z3="7.45333059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31281843" y3="-0.42105576" z3="6.5969295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45341018" y3="-0.37200594" z3="8.36608405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44336013" y3="1.34504713" z3="7.49802207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47764368" y3="2.28100831" z3="6.6892836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00805384" y3="1.51630679" z3="8.51677784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5548,-1.3916,3.9414;-.4216,-.9778,4.9585;.4337,-1.7487,3.586;-1.2364,-2.2541,4.0388;-1.1405,-.3357,3.0058;-1.1787,-.7395,1.975;-.4517,.5317,2.9692;-2.5392,.1514,3.4049;-3.253,-.6891,3.3432;-2.8609,.9162,2.6729;-2.6305,.7117,4.8231;-3.4803,1.4176,4.9215;-1.7322,1.3053,5.075;-2.8903,-.3492,5.9006;-2.695,-.9387,8.3691;-3.4698,-1.6913,8.1363;-3.0174,-.4214,9.2983;-1.374,-1.6729,8.6633;-1.4096,-2.1428,9.6696;-.5611,-.9204,8.7014;-1.0496,-2.7493,7.6276;-1.2191,-2.3405,6.6206;-1.7862,-3.5652,7.7362;.3632,-3.3348,7.7185;.4217,-4.2297,7.0776;.5585,-3.6812,8.7541;1.4664,-2.3671,7.2937;1.4878,-1.4647,7.9311;2.4631,-2.8427,7.35;1.3096,-2.0289,6.2535;-3.446,-1.4195,5.5723;-2.6302,.0487,7.234;-1.9473,.8972,7.3705;-7.3541,1.6912,8.5103;-7.3349,1.0986,9.4447;-8.38,2.0834,8.3805;-6.6785,2.5542,8.6436;-6.9168,.8486,7.3121;-7.6481,.0339,7.1473;-6.9204,1.4787,6.4056;-5.5141,.2497,7.4533;-5.3128,-.4211,6.5969;-5.4534,-.372,8.3661;-4.4434,1.345,7.498;-4.4776,2.281,6.6893;-4.0081,1.5163,8.5168;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724446831548</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">0.005683301776 0.001024322341 0.030297558988 0.008512493254</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">-0.035373694 -0.002944793 0.000183134 0.000679013 0.000700935 0.000905176 0.001564311 0.002095270 0.002172929 0.002701472 0.003612125 0.005026530 0.005358852 0.005723388 0.006087347 0.006930649 0.007736513 0.009072757 0.009587452 0.010663624 0.012692203 0.014491892 0.015381728 0.017346344 0.019725440 0.020776463 0.022935387 0.025295899 0.028404188 0.032327545 0.034011381 0.034464162 0.036129901 0.042383459 0.045481530 0.046855356 0.048153162 0.050889325 0.050991857 0.052010738 0.052739638 0.053866901 0.054625096 0.056034930 0.057171165 0.058050029 0.059703296 0.063915242 0.071175094 0.072884792 0.073243462 0.075123075 0.076084840 0.076778949 0.082291341 0.083575155 0.085822830 0.090420378 0.095161144 0.097466044 0.100401224 0.101658096 0.105782118 0.107521784 0.112040974 0.112611102 0.114180259 0.115988344 0.131321578 0.132866947 0.134318059 0.139997787 0.147017168 0.156048308 0.159475891 0.169125122 0.171805153 0.175308933 0.177860258 0.178523006 0.192369823 0.203682329 0.205774506 0.214462916 0.217387379 0.229461513 0.242837097 0.254258920 0.258618358 0.283442962 0.304038324 0.317189022 0.359234849 0.378679993 0.425640998 0.473103866 0.496220324 0.527045572 0.586023894 0.629424378 0.638259867 0.667254847 0.696378845 0.737439908 0.754014159 0.757255154 0.778233667 0.780409456 0.786577436 0.790154397 0.800431863 0.805020720 0.813564080 0.816557186 0.831025559 0.840832609 0.842807738 0.845308606 0.859896270 0.879623239 0.893247961 0.893836303 0.899336717 0.911038071 0.911341827 0.916270296 0.927954519 0.965999058 0.978552436 0.986945173 1.356153290 1.446034971</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.55001612" y3="-1.38877318" z3="3.94128213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40072202" y3="-0.97878909" z3="4.94960116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42245985" y3="-1.75081395" z3="3.57330484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23224023" y3="-2.24698618" z3="4.05100839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.1380612" y3="-0.33665373" z3="3.0036149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.17204081" y3="-0.74536039" z3="1.97351589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.45247365" y3="0.5338908" z3="2.96508461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5397042" y3="0.14676982" z3="3.39764106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25130682" y3="-0.69545046" z3="3.33526651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.86119861" y3="0.90945152" z3="2.6636544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63490414" y3="0.70826646" z3="4.81444606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48578784" y3="1.41346416" z3="4.90962418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73818597" y3="1.30331879" z3="5.06720804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8952196" y3="-0.35150534" z3="5.8929006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69970214" y3="-0.93866355" z3="8.36212789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47371581" y3="-1.69215497" z3="8.12774824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0255982" y3="-0.42187386" z3="9.2899746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37869723" y3="-1.67126111" z3="8.66164968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42207607" y3="-2.14635903" z3="9.66286565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56944879" y3="-0.92136378" z3="8.71138142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04796743" y3="-2.74601212" z3="7.62526976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.21436083" y3="-2.33491928" z3="6.61230401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7883571" y3="-3.56269748" z3="7.72799178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36445957" y3="-3.3319481" z3="7.72524948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42258566" y3="-4.23233066" z3="7.08057598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54735641" y3="-3.68483002" z3="8.75692217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47524967" y3="-2.36476092" z3="7.31076149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49837514" y3="-1.47294704" z3="7.95755076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47388726" y3="-2.83953242" z3="7.36474152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.32132146" y3="-2.01615904" z3="6.27627035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45188076" y3="-1.4215204" z3="5.56574201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63374719" y3="0.04737377" z3="7.22600901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94934131" y3="0.89479145" z3="7.36148975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34649318" y3="1.68638245" z3="8.52896785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3206027" y3="1.08448216" z3="9.45733629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37315715" y3="2.08109577" z3="8.41079415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66859849" y3="2.54718571" z3="8.66574586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.919563" y3="0.85486214" z3="7.31944432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65346309" y3="0.04340673" z3="7.15206519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.92873035" y3="1.49314106" z3="6.41865822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.516734" y3="0.25324801" z3="7.44548671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32312139" y3="-0.4103689" z3="6.58266535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45031294" y3="-0.37542612" z3="8.35237652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44473749" y3="1.3473773" z3="7.48991351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47878563" y3="2.28355595" z3="6.68115557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00861036" y3="1.5178533" z3="8.50850038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.55,-1.3888,3.9413;-.4007,-.9788,4.9496;.4225,-1.7508,3.5733;-1.2322,-2.247,4.051;-1.1381,-.3367,3.0036;-1.172,-.7454,1.9735;-.4525,.5339,2.9651;-2.5397,.1468,3.3976;-3.2513,-.6955,3.3353;-2.8612,.9095,2.6637;-2.6349,.7083,4.8144;-3.4858,1.4135,4.9096;-1.7382,1.3033,5.0672;-2.8952,-.3515,5.8929;-2.6997,-.9387,8.3621;-3.4737,-1.6922,8.1277;-3.0256,-.4219,9.29;-1.3787,-1.6713,8.6616;-1.4221,-2.1464,9.6629;-.5694,-.9214,8.7114;-1.048,-2.746,7.6253;-1.2144,-2.3349,6.6123;-1.7884,-3.5627,7.728;.3645,-3.3319,7.7252;.4226,-4.2323,7.0806;.5474,-3.6848,8.7569;1.4752,-2.3648,7.3108;1.4984,-1.4729,7.9576;2.4739,-2.8395,7.3647;1.3213,-2.0162,6.2763;-3.4519,-1.4215,5.5657;-2.6337,.0474,7.226;-1.9493,.8948,7.3615;-7.3465,1.6864,8.529;-7.3206,1.0845,9.4573;-8.3732,2.0811,8.4108;-6.6686,2.5472,8.6657;-6.9196,.8549,7.3194;-7.6535,.0434,7.1521;-6.9287,1.4931,6.4187;-5.5167,.2532,7.4455;-5.3231,-.4104,6.5827;-5.4503,-.3754,8.3524;-4.4447,1.3474,7.4899;-4.4788,2.2836,6.6812;-4.0086,1.5179,8.5085;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724418225993</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">0.008070839321 0.001382925619 0.035063501192 0.008513096844</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">-0.035373552 -0.005025053 0.000177276 0.000698691 0.000738004 0.000937431 0.001608159 0.002095607 0.002231176 0.002702144 0.003611573 0.005065428 0.005440995 0.006012317 0.006449561 0.006964931 0.008041641 0.009344365 0.010131696 0.010827926 0.012776947 0.014530631 0.015631188 0.017399030 0.019723578 0.020774125 0.022936320 0.025326057 0.028409518 0.032469726 0.034024331 0.034930264 0.036142878 0.042393640 0.045531608 0.046861534 0.048159037 0.050907843 0.051069844 0.052016099 0.052797985 0.053887935 0.054636496 0.056174748 0.057467822 0.059679235 0.060147327 0.063921432 0.071194041 0.073108588 0.073436355 0.075130750 0.076085118 0.076790860 0.082337622 0.083576303 0.085825399 0.090430004 0.095160106 0.097506277 0.100546010 0.101695151 0.105779701 0.107528123 0.112041477 0.112724887 0.114246325 0.116366713 0.131326269 0.132856916 0.134353280 0.139998837 0.147095786 0.156278013 0.159494746 0.169173539 0.172522140 0.175506120 0.177865795 0.178526933 0.192487303 0.203732731 0.205861056 0.214829270 0.217663327 0.229505126 0.242980874 0.254286861 0.258773795 0.283475323 0.304269966 0.317306911 0.359688728 0.378704182 0.426473012 0.473310733 0.496270504 0.529215142 0.586024542 0.629426872 0.638787950 0.667286115 0.696923458 0.737442822 0.754340817 0.757282657 0.778727969 0.780576144 0.786579467 0.790689222 0.800439189 0.805200399 0.813579282 0.816561101 0.831058976 0.840839107 0.842843187 0.846486634 0.860370678 0.883684677 0.893527100 0.893895666 0.899479558 0.911059478 0.911377986 0.916573044 0.927957743 0.966055968 0.978721437 0.987439404 1.356162505 1.446035320</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.54884867" y3="-1.38609456" z3="3.93473802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40651941" y3="-0.96067097" z3="4.9473993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43827599" y3="-1.74688423" z3="3.57514931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22933975" y3="-2.2472147" z3="4.04682576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.14202719" y3="-0.33859345" z3="2.99365403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.17979347" y3="-0.74802675" z3="1.96629061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.45854204" y3="0.53339097" z3="2.95096483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5414018" y3="0.14348515" z3="3.39093037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25231345" y3="-0.69921231" z3="3.33074498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.86474549" y3="0.90543862" z3="2.65703554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63807311" y3="0.70612837" z3="4.80712518">
                           <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="-1.7443401" y3="1.30948253" z3="5.0618547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89757996" y3="-0.35350187" z3="5.88633796">
                           <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>
                        <atom elementType="H" id="a17" x3="-3.03025823" y3="-0.4249632" z3="9.28212201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3804193" y3="-1.67042694" z3="8.65627281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42289517" y3="-2.14331595" z3="9.66385978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56841026" y3="-0.91403886" z3="8.70213816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.04461885" y3="-2.74401073" z3="7.61742943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.19162577" y3="-2.32710658" z3="6.61023157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78825569" y3="-3.55481835" z3="7.70514462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36311605" y3="-3.3367789" z3="7.73010418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42778751" y3="-4.23400738" z3="7.08308861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53710781" y3="-3.6926434" z3="8.7707537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47956654" y3="-2.36973815" z3="7.33656205">
                           <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="a29" x3="2.47033236" y3="-2.85280675" z3="7.39980502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.33705005" y3="-2.01689857" z3="6.29517677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45684825" y3="-1.42246998" z3="5.55936371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63407697" y3="0.04447228" z3="7.21864751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94997274" y3="0.89213281" z3="7.35450419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34114503" y3="1.68322775" z3="8.54337401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.31047393" y3="1.07522123" z3="9.46749576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36805047" y3="2.07915925" z3="8.43356298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66220504" y3="2.5429227" z3="8.68266297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.92148601" y3="0.85977763" z3="7.32605621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6571315" y3="0.05018966" z3="7.1571288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93450406" y3="1.50427614" z3="6.42998613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51880378" y3="0.25623562" z3="7.44047661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32944202" y3="-0.40276024" z3="6.57299775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44778372" y3="-0.37781537" z3="8.34333328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44666415" y3="1.34951921" z3="7.48566337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4793062" y3="2.28598113" z3="6.67814977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.0075296" y3="1.51710282" z3="8.50347186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5488,-1.3861,3.9347;-.4065,-.9607,4.9474;.4383,-1.7469,3.5751;-1.2293,-2.2472,4.0468;-1.142,-.3386,2.9937;-1.1798,-.748,1.9663;-.4585,.5334,2.951;-2.5414,.1435,3.3909;-3.2523,-.6992,3.3307;-2.8647,.9054,2.657;-2.6381,.7061,4.8071;-3.4953,1.4075,4.8989;-1.7443,1.3095,5.0619;-2.8976,-.3535,5.8863;-2.7018,-.9411,8.3547;-3.4738,-1.6955,8.1185;-3.0303,-.425,9.2821;-1.3804,-1.6704,8.6563;-1.4229,-2.1433,9.6639;-.5684,-.914,8.7021;-1.0446,-2.744,7.6174;-1.1916,-2.3271,6.6102;-1.7883,-3.5548,7.7051;.3631,-3.3368,7.7301;.4278,-4.234,7.0831;.5371,-3.6926,8.7708;1.4796,-2.3697,7.3366;1.4991,-1.4738,7.9871;2.4703,-2.8528,7.3998;1.3371,-2.0169,6.2952;-3.4568,-1.4225,5.5594;-2.6341,.0445,7.2186;-1.95,.8921,7.3545;-7.3411,1.6832,8.5434;-7.3105,1.0752,9.4675;-8.3681,2.0792,8.4336;-6.6622,2.5429,8.6827;-6.9215,.8598,7.3261;-7.6571,.0502,7.1571;-6.9345,1.5043,6.43;-5.5188,.2562,7.4405;-5.3294,-.4028,6.573;-5.4478,-.3778,8.3433;-4.4467,1.3495,7.4857;-4.4793,2.286,6.6781;-4.0075,1.5171,8.5035;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724409567289</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">0.006685263697 0.001648774182 0.034971123532 0.008512834912</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">-0.035373218 -0.005401027 0.000194447 0.000699984 0.000759973 0.000945489 0.001630353 0.002108273 0.002228238 0.002737139 0.003611647 0.005063623 0.005440990 0.006092950 0.006427532 0.006963762 0.008041512 0.009403691 0.010654679 0.011053521 0.012776118 0.014538235 0.015740996 0.017791118 0.019729790 0.020780896 0.022935815 0.025334916 0.028439396 0.032631462 0.034024408 0.035337532 0.036184077 0.042424362 0.045671312 0.046872325 0.048182171 0.050924782 0.051076115 0.052026101 0.052995112 0.053955106 0.054645419 0.056188187 0.057602471 0.059697079 0.062360270 0.064767127 0.071226632 0.073189408 0.073779948 0.075129437 0.076107474 0.076856778 0.082370073 0.083608508 0.086105462 0.090437531 0.095168067 0.097507753 0.100719885 0.101699670 0.105836568 0.107558006 0.112041799 0.112724353 0.114331622 0.116743496 0.131326178 0.132985049 0.134366358 0.140007505 0.147305026 0.157427602 0.159697629 0.169382229 0.173387521 0.176274937 0.177957964 0.178540257 0.192639446 0.203761763 0.205930065 0.215028370 0.218238148 0.229519874 0.243504150 0.254413231 0.258911606 0.283876718 0.304846727 0.317777778 0.359724812 0.378707470 0.427378138 0.473405619 0.496286867 0.532356731 0.586036370 0.629427202 0.638884656 0.667502408 0.699288229 0.737454019 0.755337655 0.757314836 0.779107696 0.780700133 0.786582193 0.791236883 0.800752831 0.805681242 0.813585131 0.816561127 0.831907493 0.840840241 0.842843238 0.846807252 0.861057182 0.887237564 0.893662512 0.894277550 0.899980799 0.911107213 0.911485580 0.916892887 0.929857760 0.966092238 0.979468256 0.987786415 1.356178733 1.446035510</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.54629691" y3="-1.38141335" z3="3.93509182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40446166" y3="-0.96056769" z3="4.94479529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43668215" y3="-1.73996345" z3="3.57322556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22505826" y3="-2.24472442" z3="4.04509849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.14272117" y3="-0.33958983" z3="2.99042185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.17792557" y3="-0.75591228" z3="1.96296236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.46140822" y3="0.5331806" z3="2.94334955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5471023" y3="0.13875885" z3="3.38415974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25411177" y3="-0.70851628" z3="3.32483196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.87348844" y3="0.89723877" z3="2.64737891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64585802" y3="0.70500854" z3="4.79938447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9024636" y3="-0.35395052" z3="5.88025068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.70245688" y3="-0.9399217" z3="8.34797799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47288003" y3="-1.69571942" z3="8.11098774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03222365" y3="-0.4244627" z3="9.27534108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38031877" y3="-1.66797117" z3="8.65146042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42844677" y3="-2.14977266" z3="9.64757228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57476015" y3="-0.9148953" z3="8.71065837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03915188" y3="-2.73650416" z3="7.61200327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.17896935" y3="-2.31619012" z3="6.59886442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78914305" y3="-3.55000975" z3="7.69398421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36340813" y3="-3.33764302" z3="7.73513533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43164205" y3="-4.22135969" z3="7.07850172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51690196" y3="-3.70785179" z3="8.76179909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48906121" y3="-2.37048399" z3="7.35742299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50337235" y3="-1.49299808" z3="8.01948525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47731212" y3="-2.85942225" z3="7.42576933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.36148261" y3="-2.0014072" z3="6.3301479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46009008" y3="-1.42412255" z3="5.5554007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63610414" y3="0.04538429" z3="7.21192009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95095995" y3="0.89245949" z3="7.34579038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33633918" y3="1.68152336" z3="8.55565598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3012674" y3="1.06881707" z3="9.47617526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36314239" y3="2.07887927" z3="8.45401046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65593859" y3="2.53962915" z3="8.69553718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.9236412" y3="0.86373478" z3="7.3323487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66023843" y3="0.05460346" z3="7.16422947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.94180464" y3="1.51226535" z3="6.43932566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52022312" y3="0.25948136" z3="7.43735729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33439311" y3="-0.39707528" z3="6.56683416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44501298" y3="-0.37754962" z3="8.33803397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44718008" y3="1.35191411" z3="7.48145386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4805034" y3="2.28885359" z3="6.67429638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00682403" y3="1.51860896" z3="8.49871359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5463,-1.3814,3.9351;-.4045,-.9606,4.9448;.4367,-1.74,3.5732;-1.2251,-2.2447,4.0451;-1.1427,-.3396,2.9904;-1.1779,-.7559,1.963;-.4614,.5332,2.9433;-2.5471,.1388,3.3842;-3.2541,-.7085,3.3248;-2.8735,.8972,2.6474;-2.6459,.705,4.7994;-3.4986,1.4063,4.8921;-1.7524,1.3039,5.0507;-2.9025,-.354,5.8803;-2.7025,-.9399,8.348;-3.4729,-1.6957,8.111;-3.0322,-.4245,9.2753;-1.3803,-1.668,8.6515;-1.4284,-2.1498,9.6476;-.5748,-.9149,8.7107;-1.0392,-2.7365,7.612;-1.179,-2.3162,6.5989;-1.7891,-3.55,7.694;.3634,-3.3376,7.7351;.4316,-4.2214,7.0785;.5169,-3.7079,8.7618;1.4891,-2.3705,7.3574;1.5034,-1.493,8.0195;2.4773,-2.8594,7.4258;1.3615,-2.0014,6.3301;-3.4601,-1.4241,5.5554;-2.6361,.0454,7.2119;-1.951,.8925,7.3458;-7.3363,1.6815,8.5557;-7.3013,1.0688,9.4762;-8.3631,2.0789,8.454;-6.6559,2.5396,8.6955;-6.9236,.8637,7.3323;-7.6602,.0546,7.1642;-6.9418,1.5123,6.4393;-5.5202,.2595,7.4374;-5.3344,-.3971,6.5668;-5.445,-.3775,8.338;-4.4472,1.3519,7.4815;-4.4805,2.2889,6.6743;-4.0068,1.5186,8.4987;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724398208310</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">0.009644716091 0.001878134222 0.042190986796 0.008512723844</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">-0.035373219 -0.007966967 0.000174876 0.000699748 0.000759921 0.000945623 0.001630941 0.002132397 0.002238755 0.002781633 0.003610812 0.005069957 0.005458099 0.006100702 0.006637239 0.007056169 0.008224365 0.009412208 0.010714403 0.011087313 0.013028639 0.014538751 0.015778825 0.018038003 0.019753313 0.020834260 0.022939787 0.025356207 0.028577376 0.032710535 0.034027779 0.035294565 0.036184082 0.042452670 0.045663577 0.046870927 0.048257848 0.050935814 0.051120690 0.052032146 0.053199232 0.054092903 0.054662760 0.056186078 0.057745365 0.059701806 0.062508630 0.067427238 0.071240799 0.073186540 0.073950689 0.075335336 0.076319319 0.076905691 0.082375700 0.083635806 0.087533077 0.090437869 0.095211246 0.097575303 0.100812119 0.101723769 0.106106197 0.107696813 0.112043716 0.112795246 0.114684638 0.117273821 0.131333581 0.133041536 0.134453156 0.140018353 0.147530038 0.158391653 0.160163436 0.170924197 0.173751269 0.176988255 0.178402425 0.180266264 0.192684253 0.203762180 0.205961930 0.215013471 0.218347421 0.229810850 0.243848449 0.254519183 0.258900334 0.284807143 0.305194678 0.318414363 0.360239512 0.378707826 0.427828458 0.474047972 0.496304645 0.534166217 0.586345774 0.629430011 0.638913213 0.667646127 0.702253970 0.737466994 0.756405755 0.757377444 0.779101482 0.780713731 0.786582498 0.791264132 0.801382298 0.805673214 0.813719867 0.816562281 0.834627592 0.840863350 0.842846846 0.846840916 0.861046423 0.889175521 0.893664461 0.894496968 0.900930016 0.911116827 0.911504959 0.916897351 0.934955522 0.966208896 0.981660058 0.988274054 1.356187158 1.446035432</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.54729564" y3="-1.37933234" z3="3.92910391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39249716" y3="-0.95731698" z3="4.93427349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42531243" y3="-1.74143626" z3="3.55700762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22608459" y3="-2.23895512" z3="4.05191511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.14732698" y3="-0.3398504" z3="2.98434783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.18294162" y3="-0.75834542" z3="1.95893048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.46852351" y3="0.53588872" z3="2.93433819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55128395" y3="0.13588196" z3="3.3784464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25750022" y3="-0.71103445" z3="3.32111477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.87964233" y3="0.8927846" z3="2.64133285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64916421" y3="0.70262633" z3="4.79278944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.50438128" y3="1.40415782" z3="4.88429305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75556007" y3="1.3042506" z3="5.04381835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90529082" y3="-0.35499249" z3="5.87463585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.70498026" y3="-0.94108349" z3="8.34171876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47603317" y3="-1.69605767" z3="8.10323379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03505752" y3="-0.42527008" z3="9.26908199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38483738" y3="-1.67181758" z3="8.64665585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43516809" y3="-2.15415446" z3="9.64834973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57596345" y3="-0.91560392" z3="8.70808549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03763093" y3="-2.73353441" z3="7.60313564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.15974619" y3="-2.30051973" z3="6.60003593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78963344" y3="-3.53593546" z3="7.66227176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36474822" y3="-3.33825835" z3="7.73570968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43503561" y3="-4.22606123" z3="7.07296632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51505454" y3="-3.71690994" z3="8.7750417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49741316" y3="-2.37695136" z3="7.38926317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51511977" y3="-1.49547654" z3="8.06167624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.48779448" y3="-2.86765418" z3="7.45661789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.37465486" y3="-1.99776467" z3="6.35133602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46423491" y3="-1.42500142" z3="5.55108279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63727056" y3="0.04472578" z3="7.20577985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95203684" y3="0.89194711" z3="7.33867203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33249317" y3="1.67988679" z3="8.56583573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.29376591" y3="1.06337275" z3="9.48395683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35998533" y3="2.07791976" z3="8.46950656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6512145" y3="2.53736816" z3="8.7065721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.92476802" y3="0.86653972" z3="7.33758947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66228062" y3="0.05849406" z3="7.16921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.94650976" y3="1.51816594" z3="6.44665901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52109707" y3="0.26159272" z3="7.43487213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3395557" y3="-0.39108087" z3="6.56132808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44273356" y3="-0.37865676" z3="8.33246883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44770023" y3="1.35354394" z3="7.47774424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48145181" y3="2.2904923" z3="6.67062569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.0054611" y3="1.51987275" z3="8.49445761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5473,-1.3793,3.9291;-.3925,-.9573,4.9343;.4253,-1.7414,3.557;-1.2261,-2.239,4.0519;-1.1473,-.3399,2.9843;-1.1829,-.7583,1.9589;-.4685,.5359,2.9343;-2.5513,.1359,3.3784;-3.2575,-.711,3.3211;-2.8796,.8928,2.6413;-2.6492,.7026,4.7928;-3.5044,1.4042,4.8843;-1.7556,1.3043,5.0438;-2.9053,-.355,5.8746;-2.705,-.9411,8.3417;-3.476,-1.6961,8.1032;-3.0351,-.4253,9.2691;-1.3848,-1.6718,8.6467;-1.4352,-2.1542,9.6483;-.576,-.9156,8.7081;-1.0376,-2.7335,7.6031;-1.1597,-2.3005,6.6;-1.7896,-3.5359,7.6623;.3647,-3.3383,7.7357;.435,-4.2261,7.073;.5151,-3.7169,8.775;1.4974,-2.377,7.3893;1.5151,-1.4955,8.0617;2.4878,-2.8677,7.4566;1.3747,-1.9978,6.3513;-3.4642,-1.425,5.5511;-2.6373,.0447,7.2058;-1.952,.8919,7.3387;-7.3325,1.6799,8.5658;-7.2938,1.0634,9.484;-8.36,2.0779,8.4695;-6.6512,2.5374,8.7066;-6.9248,.8665,7.3376;-7.6623,.0585,7.1692;-6.9465,1.5182,6.4467;-5.5211,.2616,7.4349;-5.3396,-.3911,6.5613;-5.4427,-.3787,8.3325;-4.4477,1.3535,7.4777;-4.4815,2.2905,6.6706;-4.0055,1.5199,8.4945;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724362202953</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">0.011767408543 0.002245438257 0.037470830844 0.008512478695</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">-0.035381186 -0.008009330 0.000164533 0.000698987 0.000760497 0.000946242 0.001630089 0.002130975 0.002237327 0.002791216 0.003612708 0.005069787 0.005459620 0.006139558 0.006792811 0.007060636 0.008402861 0.009412812 0.010731873 0.011088082 0.013125101 0.014538441 0.016049899 0.018039177 0.019752380 0.020909588 0.022947131 0.025457550 0.028783301 0.032704785 0.034035637 0.035947353 0.036259488 0.042458690 0.045782509 0.046879864 0.048268477 0.050935910 0.051330305 0.052038125 0.053260434 0.054202860 0.054681760 0.056190744 0.057777525 0.059703044 0.062520958 0.068355381 0.071241232 0.073192038 0.073975208 0.075528584 0.076802884 0.076916940 0.082484895 0.083634631 0.089005030 0.090511887 0.095285123 0.097764353 0.100847387 0.101806442 0.106334806 0.107913900 0.112047592 0.112975437 0.115258164 0.118138083 0.131385878 0.133069766 0.134552730 0.140017673 0.147626381 0.158744341 0.160503681 0.172561296 0.173816148 0.177035055 0.178424342 0.185807049 0.192700585 0.203766380 0.206070445 0.215125419 0.218340564 0.230295041 0.243940675 0.254562250 0.258961108 0.285995075 0.305431416 0.319295985 0.361921089 0.378710916 0.427972149 0.477665142 0.496330934 0.534589694 0.587189416 0.629436519 0.638957518 0.667646716 0.704475102 0.737475488 0.756978135 0.757473036 0.779188577 0.780813512 0.786583672 0.791446319 0.801511831 0.806020047 0.813996531 0.816566088 0.838088695 0.840972583 0.842921520 0.846844980 0.862052691 0.890278437 0.893729752 0.894540405 0.901857283 0.911119035 0.911513481 0.916991506 0.942850851 0.966652677 0.985745199 0.991962187 1.356190517 1.446036704</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.55049268" y3="-1.37924994" z3="3.91976647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39646049" y3="-0.94320665" z3="4.92544488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43221689" y3="-1.74237492" z3="3.55329199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22784682" y3="-2.240089" z3="4.04960244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.15439173" y3="-0.34257569" z3="2.97418238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.1939197" y3="-0.75881605" z3="1.9501565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.47622359" y3="0.53254001" z3="2.92210582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55495619" y3="0.13335376" z3="3.37330316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26162667" y3="-0.71280297" z3="3.31867823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.88361087" y3="0.89001211" z3="2.63680432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65223332" y3="0.70094363" z3="4.78746127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.51131991" y3="1.39962018" z3="4.87760696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76046565" y3="1.30785869" z3="5.03940645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90757485" y3="-0.35633729" z3="5.87015711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.70606567" y3="-0.94155068" z3="8.33691527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47698869" y3="-1.69675357" z3="8.09802989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03749415" y3="-0.42681487" z3="9.26413848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38470028" y3="-1.66965205" z3="8.64365617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43967533" y3="-2.15784677" z3="9.63926812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57881016" y3="-0.91432258" z3="8.71220277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.02980417" y3="-2.72688805" z3="7.59754779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14298681" y3="-2.28918036" z3="6.58886651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78939195" y3="-3.53343737" z3="7.64949146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36535184" y3="-3.34212461" z3="7.74364741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4403279" y3="-4.21601825" z3="7.07146067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49303548" y3="-3.73358785" z3="8.7683262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50929729" y3="-2.37617446" z3="7.41063359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52283228" y3="-1.51424669" z3="8.09598866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.49099341" y3="-2.87666538" z3="7.48536415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.40394016" y3="-1.98066646" z3="6.38880685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46798801" y3="-1.42570322" z3="5.5474665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63890597" y3="0.04393085" z3="7.20100255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95285469" y3="0.89050736" z3="7.3335602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32847916" y3="1.6793397" z3="8.57447924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28707785" y3="1.06088463" z3="9.49120562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35603312" y3="2.07783526" z3="8.48221814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64680374" y3="2.53654242" z3="8.71531636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.92515493" y3="0.86899729" z3="7.34281863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66371592" y3="0.06188418" z3="7.17462756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.94913436" y3="1.522929" z3="6.45375402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.52161282" y3="0.26284931" z3="7.43293189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34408397" y3="-0.38743171" z3="6.55661274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4398651" y3="-0.38031824" z3="8.3281371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44737774" y3="1.35402176" z3="7.47423759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48161489" y3="2.29047148" z3="6.66672058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00422212" y3="1.52077029" z3="8.49048756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5505,-1.3792,3.9198;-.3965,-.9432,4.9254;.4322,-1.7424,3.5533;-1.2278,-2.2401,4.0496;-1.1544,-.3426,2.9742;-1.1939,-.7588,1.9502;-.4762,.5325,2.9221;-2.555,.1334,3.3733;-3.2616,-.7128,3.3187;-2.8836,.89,2.6368;-2.6522,.7009,4.7875;-3.5113,1.3996,4.8776;-1.7605,1.3079,5.0394;-2.9076,-.3563,5.8702;-2.7061,-.9416,8.3369;-3.477,-1.6968,8.098;-3.0375,-.4268,9.2641;-1.3847,-1.6697,8.6437;-1.4397,-2.1578,9.6393;-.5788,-.9143,8.7122;-1.0298,-2.7269,7.5975;-1.143,-2.2892,6.5889;-1.7894,-3.5334,7.6495;.3654,-3.3421,7.7436;.4403,-4.216,7.0715;.493,-3.7336,8.7683;1.5093,-2.3762,7.4106;1.5228,-1.5142,8.096;2.491,-2.8767,7.4854;1.4039,-1.9807,6.3888;-3.468,-1.4257,5.5475;-2.6389,.0439,7.201;-1.9529,.8905,7.3336;-7.3285,1.6793,8.5745;-7.2871,1.0609,9.4912;-8.356,2.0778,8.4822;-6.6468,2.5365,8.7153;-6.9252,.869,7.3428;-7.6637,.0619,7.1746;-6.9491,1.5229,6.4538;-5.5216,.2628,7.4329;-5.3441,-.3874,6.5566;-5.4399,-.3803,8.3281;-4.4474,1.354,7.4742;-4.4816,2.2905,6.6667;-4.0042,1.5208,8.4905;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724439587766</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">0.010354213602 0.001640782379 0.043283069299 0.008513133045</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">-0.035406418 -0.004292328 0.000175813 0.000705873 0.000761698 0.000947263 0.001630398 0.002136263 0.002271251 0.002791041 0.003617036 0.005069695 0.005467281 0.006174900 0.006839509 0.007119221 0.008433078 0.009417742 0.010753720 0.011099138 0.013120061 0.014539127 0.016164519 0.018042859 0.019752316 0.020961085 0.022958623 0.025530372 0.028891252 0.032724498 0.034036932 0.036134862 0.037245083 0.042458340 0.046060420 0.046910238 0.048285374 0.050953292 0.051561216 0.052061454 0.053265031 0.054220197 0.054681769 0.056200953 0.057782053 0.059704818 0.062615323 0.068318314 0.071246087 0.073193981 0.073984618 0.075536090 0.076885264 0.076993112 0.082561673 0.083649827 0.089120988 0.090624328 0.095352910 0.097846746 0.100851077 0.101861328 0.106411634 0.107910869 0.112051884 0.113111323 0.115529233 0.118945555 0.131477386 0.133239083 0.134679689 0.140023676 0.147645709 0.158862191 0.160591040 0.173195108 0.173819819 0.177038865 0.178434330 0.189979074 0.192782206 0.203770303 0.206505838 0.215211018 0.218447723 0.230653173 0.244002922 0.254566948 0.258995690 0.286159286 0.305491936 0.319822503 0.362687191 0.378733149 0.427970955 0.481473508 0.496383877 0.534617656 0.588280207 0.629436503 0.638998239 0.667905399 0.704896066 0.737478190 0.757171904 0.757469988 0.779331619 0.780873608 0.786584412 0.792090922 0.801662041 0.806437888 0.814369511 0.816567504 0.839198264 0.841119304 0.843102465 0.846857459 0.864310122 0.890895547 0.893827466 0.894544597 0.902570764 0.911145616 0.911709177 0.917148553 0.947131135 0.967224942 0.986504219 0.999218651 1.356191743 1.446036527</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.55175761" y3="-1.37435759" z3="3.91716643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39014822" y3="-0.94523435" z3="4.91856033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42117932" y3="-1.73998514" z3="3.54203532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23127804" y3="-2.23313143" z3="4.04852588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.15916734" y3="-0.34062591" z3="2.97000141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.19664625" y3="-0.76508757" z3="1.94481826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.4827459" y3="0.53582238" z3="2.91392331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56445699" y3="0.13266155" z3="3.36805966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2673302" y3="-0.71915653" z3="3.31429308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.89800196" y3="0.88709892" z3="2.63018418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65892491" y3="0.70160179" z3="4.782362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.51056975" y3="1.40286988" z3="4.87657936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76477555" y3="1.30028703" z3="5.02923766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91165238" y3="-0.35605915" z3="5.86595402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.70433692" y3="-0.94161143" z3="8.33228799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47223362" y3="-1.6988234" z3="8.0932702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03710716" y3="-0.42755498" z3="9.25929311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3826393" y3="-1.66744705" z3="8.64016079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4393925" y3="-2.16072161" z3="9.6332124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57886392" y3="-0.91032493" z3="8.71512855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.02488729" y3="-2.72001798" z3="7.58883923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11849116" y3="-2.27346204" z3="6.58637633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7879351" y3="-3.51788749" z3="7.62142629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36548774" y3="-3.34334939" z3="7.74175468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44416691" y3="-4.21297405" z3="7.06077342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.48162098" y3="-3.7466649" z3="8.77050693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51644629" y3="-2.38502398" z3="7.44204087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52897451" y3="-1.52756933" z3="8.13927173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.49615978" y3="-2.89205365" z3="7.5154247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.42188912" y3="-1.97505865" z3="6.41723247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4719001" y3="-1.42597054" z3="5.54450481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63832618" y3="0.04341831" z3="7.19595739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95249952" y3="0.89028345" z3="7.32734418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32641701" y3="1.6789357" z3="8.57907773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28240793" y3="1.0596128" z3="9.49457012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35417279" y3="2.0769336" z3="8.49030004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64460898" y3="2.53610199" z3="8.71879554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.92629101" y3="0.86979858" z3="7.346073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66503555" y3="0.06234077" z3="7.1799203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.95297866" y3="1.52436055" z3="6.45782819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5224074" y3="0.26422605" z3="7.43300269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34502734" y3="-0.38711431" z3="6.55689384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43872826" y3="-0.37816123" z3="8.32901393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44903466" y3="1.35593487" z3="7.47276897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48402843" y3="2.29216603" z3="6.665491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00268758" y3="1.52143058" z3="8.48764594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5518,-1.3744,3.9172;-.3901,-.9452,4.9186;.4212,-1.74,3.542;-1.2313,-2.2331,4.0485;-1.1592,-.3406,2.97;-1.1966,-.7651,1.9448;-.4827,.5358,2.9139;-2.5645,.1327,3.3681;-3.2673,-.7192,3.3143;-2.898,.8871,2.6302;-2.6589,.7016,4.7824;-3.5106,1.4029,4.8766;-1.7648,1.3003,5.0292;-2.9117,-.3561,5.866;-2.7043,-.9416,8.3323;-3.4722,-1.6988,8.0933;-3.0371,-.4276,9.2593;-1.3826,-1.6674,8.6402;-1.4394,-2.1607,9.6332;-.5789,-.9103,8.7151;-1.0249,-2.72,7.5888;-1.1185,-2.2735,6.5864;-1.7879,-3.5179,7.6214;.3655,-3.3433,7.7418;.4442,-4.213,7.0608;.4816,-3.7467,8.7705;1.5164,-2.385,7.442;1.529,-1.5276,8.1393;2.4962,-2.8921,7.5154;1.4219,-1.9751,6.4172;-3.4719,-1.426,5.5445;-2.6383,.0434,7.196;-1.9525,.8903,7.3273;-7.3264,1.6789,8.5791;-7.2824,1.0596,9.4946;-8.3542,2.0769,8.4903;-6.6446,2.5361,8.7188;-6.9263,.8698,7.3461;-7.665,.0623,7.1799;-6.953,1.5244,6.4578;-5.5224,.2642,7.433;-5.345,-.3871,6.5569;-5.4387,-.3782,8.329;-4.449,1.3559,7.4728;-4.484,2.2922,6.6655;-4.0027,1.5214,8.4876;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724487566602</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">0.006673825755 0.001078014103 0.039125122112 0.008511473046</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">-0.035422670 -0.002204414 0.000156457 0.000709136 0.000773049 0.000960554 0.001638973 0.002145146 0.002379753 0.002797473 0.003626574 0.005069575 0.005486231 0.006186427 0.006838698 0.007374126 0.008450749 0.009417473 0.010770273 0.011121742 0.013142123 0.014539463 0.016225638 0.018053411 0.019751899 0.020987514 0.022984003 0.025567937 0.028930994 0.032747907 0.034037599 0.036143387 0.037871178 0.042463609 0.046268500 0.046949342 0.048427908 0.050986181 0.051756186 0.052107311 0.053273825 0.054231667 0.054687362 0.056212532 0.057889431 0.059704524 0.062746290 0.068412360 0.071245940 0.073201830 0.073996080 0.075540801 0.076894440 0.076994056 0.082632291 0.083701532 0.089127936 0.090697315 0.095424117 0.097846872 0.100852034 0.101871747 0.106423330 0.107990737 0.112055651 0.113142027 0.115541038 0.119091388 0.131537310 0.133381168 0.134803258 0.140041049 0.147653514 0.158933179 0.160618342 0.173341499 0.173958089 0.177058707 0.178449132 0.191097533 0.192902763 0.203773729 0.206633006 0.215217290 0.218613545 0.230683039 0.244114065 0.254573466 0.258999494 0.286324195 0.305588079 0.320444412 0.362739052 0.378813941 0.427975246 0.482833385 0.496402624 0.535195141 0.588795383 0.629440653 0.639290410 0.668534362 0.704901017 0.737478086 0.757184182 0.757614124 0.779397952 0.780873524 0.786584706 0.792448970 0.802562545 0.806497897 0.814712156 0.816572110 0.839287820 0.841141698 0.843278672 0.847016522 0.865140814 0.891098372 0.893828018 0.894546213 0.902696234 0.911166888 0.911848474 0.917177501 0.948922280 0.967601044 0.986641509 1.003374678 1.356191825 1.446036982</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.55771985" y3="-1.37683994" z3="3.90667379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38816983" y3="-0.93811832" z3="4.90649461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41340348" y3="-1.74724782" z3="3.52786429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23863297" y3="-2.23246791" z3="4.05006984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.16868392" y3="-0.34464478" z3="2.96043682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.21748749" y3="-0.76553578" z3="1.93921986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.49191254" y3="0.53134808" z3="2.89761263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56690141" y3="0.13220566" z3="3.36655887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27522451" y3="-0.71126012" z3="3.31445868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.89816779" y3="0.8891447" z3="2.63176705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65839241" y3="0.69938135" z3="4.78137747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.51847085" y3="1.39847572" z3="4.87398185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76547217" y3="1.30708217" z3="5.03039808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.910403" y3="-0.35737057" z3="5.86507817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.70413058" y3="-0.94236248" z3="8.33049873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47503695" y3="-1.69770845" z3="8.09166554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0343717" y3="-0.42761722" z3="9.2586415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38334266" y3="-1.6721773" z3="8.63599175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44286024" y3="-2.17056581" z3="9.62740114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57865686" y3="-0.9151746" z3="8.71716312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.0190683" y3="-2.71455132" z3="7.58046986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10508025" y3="-2.25580797" z3="6.58081631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78631626" y3="-3.51124016" z3="7.59895434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36793087" y3="-3.34550406" z3="7.74299709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45035787" y3="-4.2045502" z3="7.05082672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.47098122" y3="-3.76484858" z3="8.76357883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52663334" y3="-2.38489738" z3="7.46696763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53649131" y3="-1.54087782" z3="8.17839685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50305437" y3="-2.89779031" z3="7.54534234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44438235" y3="-1.95582846" z3="6.45279721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47163024" y3="-1.42699985" z3="5.54478396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63825536" y3="0.04366938" z3="7.19502224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95148375" y3="0.89001153" z3="7.325525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32534733" y3="1.68167608" z3="8.5786467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28018229" y3="1.06568288" z3="9.49681631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35360964" y3="2.07880403" z3="8.48883543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64386727" y3="2.53972165" z3="8.71468672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.92537407" y3="0.86839331" z3="7.34797777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66396382" y3="0.06033314" z3="7.18421161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.95293304" y3="1.52006312" z3="6.45731953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5211498" y3="0.2634501" z3="7.4356166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.34545201" y3="-0.38770093" z3="6.55997175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43705558" y3="-0.37810281" z3="8.33143436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44738344" y3="1.35512694" z3="7.47231733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48456045" y3="2.29060327" z3="6.66358009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.000453" y3="1.52307406" z3="8.48664185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5577,-1.3768,3.9067;-.3882,-.9381,4.9065;.4134,-1.7472,3.5279;-1.2386,-2.2325,4.0501;-1.1687,-.3446,2.9604;-1.2175,-.7655,1.9392;-.4919,.5313,2.8976;-2.5669,.1322,3.3666;-3.2752,-.7113,3.3145;-2.8982,.8891,2.6318;-2.6584,.6994,4.7814;-3.5185,1.3985,4.874;-1.7655,1.3071,5.0304;-2.9104,-.3574,5.8651;-2.7041,-.9424,8.3305;-3.475,-1.6977,8.0917;-3.0344,-.4276,9.2586;-1.3833,-1.6722,8.636;-1.4429,-2.1706,9.6274;-.5787,-.9152,8.7172;-1.0191,-2.7146,7.5805;-1.1051,-2.2558,6.5808;-1.7863,-3.5112,7.599;.3679,-3.3455,7.743;.4504,-4.2046,7.0508;.471,-3.7648,8.7636;1.5266,-2.3849,7.467;1.5365,-1.5409,8.1784;2.5031,-2.8978,7.5453;1.4444,-1.9558,6.4528;-3.4716,-1.427,5.5448;-2.6383,.0437,7.195;-1.9515,.89,7.3255;-7.3253,1.6817,8.5786;-7.2802,1.0657,9.4968;-8.3536,2.0788,8.4888;-6.6439,2.5397,8.7147;-6.9254,.8684,7.348;-7.664,.0603,7.1842;-6.9529,1.5201,6.4573;-5.5211,.2635,7.4356;-5.3455,-.3877,6.56;-5.4371,-.3781,8.3314;-4.4474,1.3551,7.4723;-4.4846,2.2906,6.6636;-4.0005,1.5231,8.4866;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724502256443</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">0.003446543677 0.000770198997 0.039192060542 0.008510261578</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">-0.035432857 -0.001531767 0.000140086 0.000708974 0.000785045 0.001019297 0.001638446 0.002149969 0.002407262 0.002830697 0.003625714 0.005069424 0.005509084 0.006187727 0.006875365 0.007703544 0.008510363 0.009417553 0.010775313 0.011128738 0.013178468 0.014541900 0.016290654 0.018061770 0.019755992 0.021016268 0.023019382 0.025600061 0.028953954 0.032762498 0.034037520 0.036144958 0.038031449 0.042473978 0.046381136 0.047006293 0.048587067 0.051004712 0.051853706 0.052173106 0.053308404 0.054236548 0.054697135 0.056229805 0.058112224 0.059708667 0.062830779 0.068699139 0.071255647 0.073228116 0.074032152 0.075566165 0.076898075 0.077051276 0.082670664 0.083757801 0.089215441 0.090745866 0.095506117 0.097848396 0.100852471 0.101877015 0.106430787 0.108317189 0.112063892 0.113225793 0.115543426 0.119144502 0.131595539 0.133415592 0.134903638 0.140047147 0.147667925 0.158948461 0.160622826 0.173352211 0.174070606 0.177165875 0.178498784 0.191323173 0.192964225 0.203776235 0.206744969 0.215218077 0.218805885 0.230697568 0.244259143 0.254614734 0.259002774 0.286375002 0.305623168 0.320777591 0.362850374 0.378847519 0.427977136 0.483201574 0.496411166 0.535971793 0.589115013 0.629450747 0.639997665 0.669497360 0.705043314 0.737478393 0.757199216 0.757902857 0.779403427 0.780904635 0.786584750 0.792567221 0.803811822 0.806506818 0.815098927 0.816589571 0.839288492 0.841141810 0.843364666 0.847104701 0.865249729 0.891099803 0.893831310 0.894557518 0.902773326 0.911172737 0.912144812 0.917178328 0.949204296 0.967720621 0.986646722 1.003791745 1.356216790 1.446038282</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56501983" y3="-1.37410859" z3="3.89573254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39055881" y3="-0.93900643" z3="4.89473831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40682495" y3="-1.743857" z3="3.51275579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.24598648" y3="-2.23044436" z3="4.03845085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.17993626" y3="-0.34047225" z3="2.95445373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.22843473" y3="-0.76553525" z3="1.93040107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50185143" y3="0.53395305" z3="2.89079007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5799757" y3="0.13539314" z3="3.36663928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28460006" y3="-0.71619722" z3="3.31798525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91893575" y3="0.89185067" z3="2.63313466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.66098326" y3="0.70198371" z3="4.78216192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.50839727" y3="1.40674402" z3="4.88346927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.76263673" y3="1.29629816" z3="5.02371786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91110181" y3="-0.35579597" z3="5.86647467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69963122" y3="-0.94171474" z3="8.33179266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46986705" y3="-1.69739857" z3="8.09406833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0293003" y3="-0.42814453" z3="9.26013715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37856996" y3="-1.6700466" z3="8.6367087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44000717" y3="-2.17453785" z3="9.62410195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57584889" y3="-0.9132961" z3="8.72382612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.01332951" y3="-2.7093176" z3="7.57521988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08669751" y3="-2.24407253" z3="6.57765047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78519961" y3="-3.50131498" z3="7.58118205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36813503" y3="-3.34864093" z3="7.74198368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4525714" y3="-4.20057825" z3="7.03917684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45925875" y3="-3.78118169" z3="8.75936653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53472222" y3="-2.39102383" z3="7.4903048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5472583" y3="-1.5600193" z3="8.21758892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50857335" y3="-2.90997951" z3="7.56155183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46029127" y3="-1.94434371" z3="6.48093955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47204112" y3="-1.42593046" z3="5.54675101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63524963" y3="0.04388582" z3="7.19584386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94976051" y3="0.89125878" z3="7.32616529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32766494" y3="1.68542642" z3="8.56906023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28379409" y3="1.07624394" z3="9.49134437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.35615633" y3="2.08002533" z3="8.47419119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64783634" y3="2.54558247" z3="8.7003287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.923857" y3="0.86429707" z3="7.34540635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.66104478" y3="0.05420384" z3="7.185597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.94958737" y3="1.50972268" z3="6.45060062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51955517" y3="0.26175242" z3="7.44097521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3394486" y3="-0.39552677" z3="6.5701347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43730458" y3="-0.37396892" z3="8.34167786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44762466" y3="1.35532317" z3="7.47617741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48565897" y3="2.29032758" z3="6.66774033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99815066" y3="1.52263789" z3="8.48938938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.565,-1.3741,3.8957;-.3906,-.939,4.8947;.4068,-1.7439,3.5128;-1.246,-2.2304,4.0385;-1.1799,-.3405,2.9545;-1.2284,-.7655,1.9304;-.5019,.534,2.8908;-2.58,.1354,3.3666;-3.2846,-.7162,3.318;-2.9189,.8919,2.6331;-2.661,.702,4.7822;-3.5084,1.4067,4.8835;-1.7626,1.2963,5.0237;-2.9111,-.3558,5.8665;-2.6996,-.9417,8.3318;-3.4699,-1.6974,8.0941;-3.0293,-.4281,9.2601;-1.3786,-1.67,8.6367;-1.44,-2.1745,9.6241;-.5758,-.9133,8.7238;-1.0133,-2.7093,7.5752;-1.0867,-2.2441,6.5777;-1.7852,-3.5013,7.5812;.3681,-3.3486,7.742;.4526,-4.2006,7.0392;.4593,-3.7812,8.7594;1.5347,-2.391,7.4903;1.5473,-1.56,8.2176;2.5086,-2.91,7.5616;1.4603,-1.9443,6.4809;-3.472,-1.4259,5.5468;-2.6352,.0439,7.1958;-1.9498,.8913,7.3262;-7.3277,1.6854,8.5691;-7.2838,1.0762,9.4913;-8.3562,2.08,8.4742;-6.6478,2.5456,8.7003;-6.9239,.8643,7.3454;-7.661,.0542,7.1856;-6.9496,1.5097,6.4506;-5.5196,.2618,7.441;-5.3394,-.3955,6.5701;-5.4373,-.374,8.3417;-4.4476,1.3553,7.4762;-4.4857,2.2903,6.6677;-3.9982,1.5226,8.4894;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724511809338</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">0.003614232501 0.000787435070 0.023190986667 0.008513657500</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">-0.035435308 -0.001525462 0.000118398 0.000729098 0.000786157 0.001032117 0.001638044 0.002162233 0.002410543 0.002888590 0.003627452 0.005073632 0.005504798 0.006210974 0.006913227 0.008067243 0.008680177 0.009427478 0.010777175 0.011128158 0.013218490 0.014562932 0.016331119 0.018059723 0.019762559 0.021013874 0.023050476 0.025615740 0.028959665 0.032770614 0.034037696 0.036145265 0.038051350 0.042497110 0.046458663 0.047045656 0.048682705 0.051006161 0.051881211 0.052200714 0.053335975 0.054257856 0.054724996 0.056287570 0.058304743 0.059706812 0.062841585 0.068804560 0.071258473 0.073293051 0.074178189 0.075578569 0.076901443 0.077137033 0.082702939 0.083799052 0.089202114 0.090815266 0.095667232 0.097851969 0.100850973 0.101881328 0.106444740 0.108631825 0.112070671 0.113220838 0.115598369 0.119160814 0.131604958 0.133421148 0.134943515 0.140050667 0.147716703 0.158956930 0.160652164 0.173352879 0.174072914 0.177365893 0.178550515 0.191365508 0.192999596 0.203774439 0.206756645 0.215237109 0.218885085 0.230800880 0.244304652 0.254617716 0.259021107 0.286472746 0.305726570 0.321263882 0.363151767 0.378904951 0.428091474 0.483297846 0.496410836 0.536275977 0.589165505 0.629450442 0.640705208 0.670651603 0.705289247 0.737478733 0.757200227 0.758112017 0.779458123 0.781042609 0.786588485 0.792568407 0.804759590 0.806512809 0.815347688 0.816607793 0.839288674 0.841140941 0.843533681 0.847309812 0.865268071 0.891191248 0.893930370 0.894558573 0.902791001 0.911179713 0.912167414 0.917188283 0.949387127 0.967741889 0.986687338 1.003973754 1.356229095 1.446038810</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56888978" y3="-1.37628012" z3="3.88816807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.3813782" y3="-0.94009853" z3="4.88388479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39142577" y3="-1.75182307" z3="3.49346751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25188113" y3="-2.22821877" z3="4.04190432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.18904356" y3="-0.34251244" z3="2.94871259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.24944148" y3="-0.7644991" z3="1.92754192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51113952" y3="0.53256036" z3="2.87853013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58268237" y3="0.13710153" z3="3.36998429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29367333" y3="-0.70435705" z3="3.32291166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91997152" y3="0.89654088" z3="2.64024239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65854608" y3="0.70216381" z3="4.78733575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.51378931" y3="1.40633528" z3="4.88869979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7595414" y3="1.30347396" z3="5.02983915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90736282" y3="-0.35498839" z3="5.87148887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69481038" y3="-0.94001452" z3="8.33611062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46567779" y3="-1.69496743" z3="8.09925607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02204675" y3="-0.42652341" z3="9.26534154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37387705" y3="-1.67037963" z3="8.63726833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43502241" y3="-2.17985895" z3="9.62232894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57031971" y3="-0.91362376" z3="8.7277415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00810753" y3="-2.70111666" z3="7.57033648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.0746591" y3="-2.22739223" z3="6.57775275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78424649" y3="-3.48804491" z3="7.56673063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3682922" y3="-3.35101579" z3="7.73531926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45354428" y3="-4.19090152" z3="7.02175716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45031251" y3="-3.7961354" z3="8.74717635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54066892" y3="-2.39741118" z3="7.50341863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55026253" y3="-1.57610269" z3="8.2407799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50732637" y3="-2.92644552" z3="7.57506661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47710689" y3="-1.93747118" z3="6.50017234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46958559" y3="-1.4248848" z3="5.55300931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63217976" y3="0.04608144" z3="7.20051464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94723558" y3="0.89402372" z3="7.32986061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33372364" y3="1.69015109" z3="8.5548977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.29195105" y3="1.0912209" z3="9.48427953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36309365" y3="2.08069994" z3="8.4510665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65689013" y3="2.55372963" z3="8.67924908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.92220699" y3="0.85667944" z3="7.34189178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6565578" y3="0.04278173" z3="7.18736123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.94606753" y3="1.49280163" z3="6.4401452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5168133" y3="0.25831117" z3="7.44973721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33149489" y3="-0.4051716" z3="6.58492105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43788078" y3="-0.37014924" z3="8.35565287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44676469" y3="1.35403216" z3="7.48144512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48802156" y3="2.28764817" z3="6.67091736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99633361" y3="1.52450726" z3="8.49367069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5689,-1.3763,3.8882;-.3814,-.9401,4.8839;.3914,-1.7518,3.4935;-1.2519,-2.2282,4.0419;-1.189,-.3425,2.9487;-1.2494,-.7645,1.9275;-.5111,.5326,2.8785;-2.5827,.1371,3.37;-3.2937,-.7044,3.3229;-2.92,.8965,2.6402;-2.6585,.7022,4.7873;-3.5138,1.4063,4.8887;-1.7595,1.3035,5.0298;-2.9074,-.355,5.8715;-2.6948,-.94,8.3361;-3.4657,-1.695,8.0993;-3.022,-.4265,9.2653;-1.3739,-1.6704,8.6373;-1.435,-2.1799,9.6223;-.5703,-.9136,8.7277;-1.0081,-2.7011,7.5703;-1.0747,-2.2274,6.5778;-1.7842,-3.488,7.5667;.3683,-3.351,7.7353;.4535,-4.1909,7.0218;.4503,-3.7961,8.7472;1.5407,-2.3974,7.5034;1.5503,-1.5761,8.2408;2.5073,-2.9264,7.5751;1.4771,-1.9375,6.5002;-3.4696,-1.4249,5.553;-2.6322,.0461,7.2005;-1.9472,.894,7.3299;-7.3337,1.6902,8.5549;-7.292,1.0912,9.4843;-8.3631,2.0807,8.4511;-6.6569,2.5537,8.6792;-6.9222,.8567,7.3419;-7.6566,.0428,7.1874;-6.9461,1.4928,6.4401;-5.5168,.2583,7.4497;-5.3315,-.4052,6.5849;-5.4379,-.3701,8.3557;-4.4468,1.354,7.4814;-4.488,2.2876,6.6709;-3.9963,1.5245,8.4937;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724520520996</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">0.004082630809 0.000763192381 0.028277201102 0.008513267123</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">-0.035435842 -0.001773893 0.000109600 0.000747808 0.000787826 0.001045534 0.001648655 0.002167003 0.002548193 0.002962211 0.003656733 0.005084440 0.005596593 0.006291908 0.006974227 0.008261085 0.008993426 0.009527819 0.010786845 0.011154069 0.013242632 0.014585187 0.016361904 0.018064130 0.019771040 0.021014512 0.023069569 0.025623191 0.028967654 0.032772131 0.034037545 0.036147887 0.038057744 0.042529833 0.046503758 0.047107379 0.048703715 0.051006283 0.051878832 0.052198750 0.053342516 0.054288729 0.054745000 0.056389915 0.058403139 0.059716807 0.063113668 0.068857991 0.071259860 0.073321357 0.074393988 0.075584397 0.076909768 0.077168261 0.082730103 0.083816896 0.089234493 0.090895741 0.095906995 0.097855655 0.100849092 0.101914413 0.106514970 0.108838552 0.112078730 0.113224381 0.115659212 0.119189782 0.131618604 0.133421846 0.134945128 0.140051570 0.147752569 0.158962852 0.160748360 0.173378739 0.174089741 0.177558258 0.178631201 0.191390239 0.193076040 0.203783105 0.206784291 0.215245682 0.218977142 0.230954821 0.244323321 0.254630360 0.259030101 0.286508249 0.305745483 0.321464913 0.363831287 0.378912853 0.428280182 0.483335378 0.496416949 0.536366794 0.589183476 0.629450528 0.641337225 0.672255520 0.705475614 0.737479213 0.757229454 0.758264247 0.779517937 0.781177435 0.786588038 0.792665819 0.805370128 0.806595465 0.815662050 0.816613157 0.839356717 0.841150570 0.843765861 0.847441022 0.865487176 0.891473255 0.893955314 0.894575819 0.902811840 0.911178914 0.912228296 0.917253005 0.949390501 0.967742377 0.986749847 1.004031388 1.356248824 1.446042869</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.579516" y3="-1.3769197" z3="3.87658571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39010123" y3="-0.94069629" z3="4.87388192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.38653788" y3="-1.75089395" z3="3.48109293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26146222" y3="-2.23055687" z3="4.02879687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.20197525" y3="-0.33963479" z3="2.94409904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.26778401" y3="-0.7619158" z3="1.9213429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52031951" y3="0.53077761" z3="2.87112901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59261464" y3="0.14390614" z3="3.37482238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30371432" y3="-0.70133069" z3="3.33073467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93354443" y3="0.90501882" z3="2.64758216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65603924" y3="0.70604096" z3="4.79277573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.49845113" y3="1.41620043" z3="4.90427961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.75112994" y3="1.29374026" z3="5.02847758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90475986" y3="-0.35194484" z3="5.87666798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69009887" y3="-0.9380849" z3="8.34131875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46633202" y3="-1.69060122" z3="8.10864432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01073603" y3="-0.42247661" z3="9.27286643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36992774" y3="-1.67352345" z3="8.63704488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4331567" y3="-2.1865354" z3="9.62018324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5648586" y3="-0.9194486" z3="8.73116255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00639954" y3="-2.70319375" z3="7.5663073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07233829" y3="-2.2243236" z3="6.5746249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78311838" y3="-3.48992181" z3="7.55774389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37087898" y3="-3.35384025" z3="7.73367201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45586494" y3="-4.1915057" z3="7.01271363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45180278" y3="-3.81087834" z3="8.7406767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54443166" y3="-2.3981174" z3="7.51511597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5592246" y3="-1.58737734" z3="8.26552062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51670344" y3="-2.92403337" z3="7.57890245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47726069" y3="-1.92153436" z3="6.52014371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46589978" y3="-1.42234711" z3="5.55871863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62962828" y3="0.04893715" z3="7.20627136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94434799" y3="0.89668933" z3="7.33561489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33921203" y3="1.69604933" z3="8.53725323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.30244987" y3="1.10735842" z3="9.47370166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36850354" y3="2.08418365" z3="8.4227893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66446535" y3="2.56182137" z3="8.6558635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.91839531" y3="0.85006521" z3="7.33560828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.65051113" y3="0.03379669" z3="7.18435665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.93696548" y3="1.47662393" z3="6.42682241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.51278674" y3="0.25418163" z3="7.45837768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32246804" y3="-0.41644081" z3="6.59993955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43868355" y3="-0.36657084" z3="8.3703068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.4431463" y3="1.35103318" z3="7.48745902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48678837" y3="2.28416939" z3="6.67612303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99404405" y3="1.52451055" z3="8.49977242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5795,-1.3769,3.8766;-.3901,-.9407,4.8739;.3865,-1.7509,3.4811;-1.2615,-2.2306,4.0288;-1.202,-.3396,2.9441;-1.2678,-.7619,1.9213;-.5203,.5308,2.8711;-2.5926,.1439,3.3748;-3.3037,-.7013,3.3307;-2.9335,.905,2.6476;-2.656,.706,4.7928;-3.4985,1.4162,4.9043;-1.7511,1.2937,5.0285;-2.9048,-.3519,5.8767;-2.6901,-.9381,8.3413;-3.4663,-1.6906,8.1086;-3.0107,-.4225,9.2729;-1.3699,-1.6735,8.637;-1.4332,-2.1865,9.6202;-.5649,-.9194,8.7312;-1.0064,-2.7032,7.5663;-1.0723,-2.2243,6.5746;-1.7831,-3.4899,7.5577;.3709,-3.3538,7.7337;.4559,-4.1915,7.0127;.4518,-3.8109,8.7407;1.5444,-2.3981,7.5151;1.5592,-1.5874,8.2655;2.5167,-2.924,7.5789;1.4773,-1.9215,6.5201;-3.4659,-1.4223,5.5587;-2.6296,.0489,7.2063;-1.9443,.8967,7.3356;-7.3392,1.696,8.5373;-7.3024,1.1074,9.4737;-8.3685,2.0842,8.4228;-6.6645,2.5618,8.6559;-6.9184,.8501,7.3356;-7.6505,.0338,7.1844;-6.937,1.4766,6.4268;-5.5128,.2542,7.4584;-5.3225,-.4164,6.5999;-5.4387,-.3666,8.3703;-4.4431,1.351,7.4875;-4.4868,2.2842,6.6761;-3.994,1.5245,8.4998;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724529316413</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">0.003275054079 0.000778719696 0.036007175888 0.008512531984</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">-0.035449477 -0.001396167 0.000109540 0.000749270 0.000788438 0.001055433 0.001648277 0.002166847 0.002673167 0.002969142 0.003679351 0.005089133 0.005763178 0.006420129 0.006969283 0.008349643 0.009048564 0.009667414 0.010798979 0.011257759 0.013252692 0.014594956 0.016367742 0.018110274 0.019772842 0.021031976 0.023073916 0.025622174 0.028973910 0.032771967 0.034038138 0.036155198 0.038129305 0.042562641 0.046532203 0.047155162 0.048702293 0.051006115 0.051926155 0.052207767 0.053342074 0.054326742 0.054777501 0.056535219 0.058416612 0.059747501 0.063569486 0.068856175 0.071262050 0.073332217 0.074641245 0.075582640 0.076943442 0.077169663 0.082760482 0.083818549 0.089349589 0.090982081 0.096166135 0.097883556 0.100849558 0.101966125 0.106620763 0.108909407 0.112081767 0.113283188 0.115723677 0.119300151 0.131621117 0.133421757 0.134949709 0.140058624 0.147769381 0.158972480 0.160787790 0.173451798 0.174134850 0.177670233 0.178700451 0.191425421 0.193345110 0.203801289 0.206802034 0.215249673 0.219021344 0.231132959 0.244321902 0.254639801 0.259033606 0.286583943 0.305763027 0.321614019 0.364486844 0.378917026 0.428665156 0.483358776 0.496421336 0.536380016 0.589194980 0.629451308 0.641621494 0.673438978 0.705790449 0.737479307 0.757247733 0.758316167 0.779559105 0.781273366 0.786587884 0.793036709 0.805484794 0.807117735 0.815923089 0.816613152 0.839607815 0.841238594 0.844098425 0.847679724 0.865790597 0.891878439 0.893970769 0.894577905 0.902844301 0.911183279 0.912233936 0.917368498 0.949477847 0.967744296 0.987049884 1.004045043 1.356252387 1.446042705</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58418918" y3="-1.37661394" z3="3.86931482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38744787" y3="-0.94760573" z3="4.86580746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.37332407" y3="-1.75096462" z3="3.46387555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2672179" y3="-2.22871792" z3="4.02292098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.21134014" y3="-0.33679713" z3="2.9420419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28362137" y3="-0.75698805" z3="1.91917836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.53071652" y3="0.53643008" z3="2.8677836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59995522" y3="0.14586013" z3="3.38115912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31278762" y3="-0.69663548" z3="3.34046355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94580414" y3="0.90847282" z3="2.65784387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65468343" y3="0.70736944" z3="4.80063684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.50077067" y3="1.41910256" z3="4.91420882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.74734055" y3="1.29817558" z3="5.03447873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90081615" y3="-0.35107575" z3="5.88437115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68396391" y3="-0.93926808" z3="8.34774382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45757534" y3="-1.69112254" z3="8.11346366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00529315" y3="-0.42742507" z3="9.27883437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36415572" y3="-1.6738068" z3="8.64186288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42447675" y3="-2.18972084" z3="9.62433687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5596155" y3="-0.91899367" z3="8.73640989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00150266" y3="-2.69792289" z3="7.56782193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06443683" y3="-2.21718076" z3="6.57783562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78147323" y3="-3.48153917" z3="7.55728572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3710653" y3="-3.35619338" z3="7.72863888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45603842" y3="-4.18367673" z3="7.00126532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.44740384" y3="-3.81854612" z3="8.73343014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54903341" y3="-2.40282583" z3="7.51715249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56309489" y3="-1.5994566" z3="8.27313239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5133972" y3="-2.937598" z3="7.57595818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48763555" y3="-1.92098411" z3="6.52427071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46316779" y3="-1.4213015" z3="5.56664748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62430519" y3="0.04887939" z3="7.21356918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94041157" y3="0.89767959" z3="7.34310001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34657915" y3="1.70278498" z3="8.51496033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.31671843" y3="1.12562675" z3="9.45863173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37583462" y3="2.08721115" z3="8.38678213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67462065" y3="2.57159763" z3="8.62844628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.91426902" y3="0.84346404" z3="7.32711555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.64383713" y3="0.02423629" z3="7.17912404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.925892" y3="1.45972674" z3="6.41149919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50923288" y3="0.25093115" z3="7.46814746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3102941" y3="-0.42790918" z3="6.61784869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44220419" y3="-0.36094019" z3="8.38672024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.44159146" y3="1.34955265" z3="7.49712446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48599238" y3="2.28242052" z3="6.68602557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99082705" y3="1.52274483" z3="8.50861829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5842,-1.3766,3.8693;-.3874,-.9476,4.8658;.3733,-1.751,3.4639;-1.2672,-2.2287,4.0229;-1.2113,-.3368,2.942;-1.2836,-.757,1.9192;-.5307,.5364,2.8678;-2.6,.1459,3.3812;-3.3128,-.6966,3.3405;-2.9458,.9085,2.6578;-2.6547,.7074,4.8006;-3.5008,1.4191,4.9142;-1.7473,1.2982,5.0345;-2.9008,-.3511,5.8844;-2.684,-.9393,8.3477;-3.4576,-1.6911,8.1135;-3.0053,-.4274,9.2788;-1.3642,-1.6738,8.6419;-1.4245,-2.1897,9.6243;-.5596,-.919,8.7364;-1.0015,-2.6979,7.5678;-1.0644,-2.2172,6.5778;-1.7815,-3.4815,7.5573;.3711,-3.3562,7.7286;.456,-4.1837,7.0013;.4474,-3.8185,8.7334;1.549,-2.4028,7.5172;1.5631,-1.5995,8.2731;2.5134,-2.9376,7.576;1.4876,-1.921,6.5243;-3.4632,-1.4213,5.5666;-2.6243,.0489,7.2136;-1.9404,.8977,7.3431;-7.3466,1.7028,8.515;-7.3167,1.1256,9.4586;-8.3758,2.0872,8.3868;-6.6746,2.5716,8.6284;-6.9143,.8435,7.3271;-7.6438,.0242,7.1791;-6.9259,1.4597,6.4115;-5.5092,.2509,7.4681;-5.3103,-.4279,6.6178;-5.4422,-.3609,8.3867;-4.4416,1.3496,7.4971;-4.486,2.2824,6.686;-3.9908,1.5227,8.5086;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724548605197</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">0.002170462908 0.000612341423 0.035811379956 0.008513434722</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">-0.035463967 -0.000923449 0.000113270 0.000764649 0.000797035 0.001074995 0.001648521 0.002167357 0.002696866 0.002969232 0.003697914 0.005092859 0.005791953 0.006619256 0.006968303 0.008432209 0.009053015 0.009738559 0.010800750 0.011334662 0.013250649 0.014613607 0.016375018 0.018140022 0.019776193 0.021030918 0.023073722 0.025622253 0.028979518 0.032772168 0.034039162 0.036165580 0.038298461 0.042606606 0.046542098 0.047163305 0.048702131 0.051007793 0.051991656 0.052261613 0.053341617 0.054341274 0.054799429 0.056598384 0.058424883 0.059748473 0.063850624 0.068857519 0.071275454 0.073334405 0.074715936 0.075583308 0.076961825 0.077176697 0.082780176 0.083822642 0.089372818 0.091014067 0.096312568 0.097937318 0.100848820 0.102029361 0.106691301 0.108921972 0.112082925 0.113322041 0.115727973 0.119350295 0.131619996 0.133423690 0.134966606 0.140061543 0.147771262 0.158974981 0.160793723 0.173548770 0.174167582 0.177681208 0.178709144 0.191459369 0.194003236 0.203797887 0.206865974 0.215258409 0.219120477 0.231170132 0.244331443 0.254646146 0.259060038 0.286619422 0.305785815 0.321615661 0.364935436 0.378927436 0.428912258 0.483359399 0.496426103 0.536440775 0.589262591 0.629453806 0.641681295 0.674053563 0.706106248 0.737479255 0.757268596 0.758318760 0.779567524 0.781279184 0.786587791 0.793346983 0.805495105 0.807398632 0.816071918 0.816623180 0.839908569 0.841475085 0.844223238 0.847853770 0.865893389 0.892098180 0.893972833 0.894581112 0.903110351 0.911181904 0.912267474 0.917539758 0.949656458 0.967750076 0.987251029 1.004106757 1.356275754 1.446043031</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59491299" y3="-1.38080264" z3="3.86318015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39607061" y3="-0.95076687" z3="4.86128998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36453435" y3="-1.75503732" z3="3.45672318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27759512" y3="-2.23311651" z3="4.01711903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22155537" y3="-0.33634713" z3="2.94092345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30128498" y3="-0.75159869" z3="1.91753572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.53595732" y3="0.53020741" z3="2.86482402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60341448" y3="0.1536112" z3="3.38861409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32146549" y3="-0.6834505" z3="3.34771729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94556913" y3="0.92014411" z3="2.66873485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65022115" y3="0.71018494" z3="4.80990255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48785908" y3="1.42652538" z3="4.93094515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73825551" y3="1.29067332" z3="5.04064518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89794609" y3="-0.34898625" z3="5.89225163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67801022" y3="-0.93629392" z3="8.35653582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45661691" y3="-1.68787437" z3="8.1285298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99216673" y3="-0.42039382" z3="9.29032271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35714685" y3="-1.67365248" z3="8.64386423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41702933" y3="-2.19165969" z3="9.62343507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5505834" y3="-0.92105501" z3="8.73798792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00073808" y3="-2.69929012" z3="7.56650357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06766365" y3="-2.21714169" z3="6.57771395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.78064091" y3="-3.48191928" z3="7.55756443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37375923" y3="-3.35670758" z3="7.72336791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4552374" y3="-4.18564683" z3="6.9925255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45280041" y3="-3.82427581" z3="8.72478612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5499589" y3="-2.4044515" z3="7.51458173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56942217" y3="-1.60517506" z3="8.27657725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51832042" y3="-2.93675423" z3="7.56484543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48158287" y3="-1.9144062" z3="6.52644117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45997257" y3="-1.41916637" z3="5.57456791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62211035" y3="0.05139339" z3="7.22168654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93846907" y3="0.90059264" z3="7.35051998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35502117" y3="1.7069359" z3="8.49255786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.33384594" y3="1.13924063" z3="9.44225194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38312021" y3="2.0894316" z3="8.35097075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68442771" y3="2.57682298" z3="8.6031722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.91070506" y3="0.8362718" z3="7.31754782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63798716" y3="0.01481331" z3="7.17070476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.91451149" y3="1.44349354" z3="6.39571765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50631628" y3="0.24649319" z3="7.47726884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30031801" y3="-0.43991473" z3="6.63476861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44695355" y3="-0.35706029" z3="8.40207239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43873251" y3="1.34619494" z3="7.50576369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.48490165" y3="2.27963488" z3="6.69451202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98948843" y3="1.52073593" z3="8.5178164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.5949,-1.3808,3.8632;-.3961,-.9508,4.8613;.3645,-1.755,3.4567;-1.2776,-2.2331,4.0171;-1.2216,-.3363,2.9409;-1.3013,-.7516,1.9175;-.536,.5302,2.8648;-2.6034,.1536,3.3886;-3.3215,-.6835,3.3477;-2.9456,.9201,2.6687;-2.6502,.7102,4.8099;-3.4879,1.4265,4.9309;-1.7383,1.2907,5.0406;-2.8979,-.349,5.8923;-2.678,-.9363,8.3565;-3.4566,-1.6879,8.1285;-2.9922,-.4204,9.2903;-1.3571,-1.6737,8.6439;-1.417,-2.1917,9.6234;-.5506,-.9211,8.738;-1.0007,-2.6993,7.5665;-1.0677,-2.2171,6.5777;-1.7806,-3.4819,7.5576;.3738,-3.3567,7.7234;.4552,-4.1856,6.9925;.4528,-3.8243,8.7248;1.55,-2.4045,7.5146;1.5694,-1.6052,8.2766;2.5183,-2.9368,7.5648;1.4816,-1.9144,6.5264;-3.46,-1.4192,5.5746;-2.6221,.0514,7.2217;-1.9385,.9006,7.3505;-7.355,1.7069,8.4926;-7.3338,1.1392,9.4423;-8.3831,2.0894,8.351;-6.6844,2.5768,8.6032;-6.9107,.8363,7.3175;-7.638,.0148,7.1707;-6.9145,1.4435,6.3957;-5.5063,.2465,7.4773;-5.3003,-.4399,6.6348;-5.447,-.3571,8.4021;-4.4387,1.3462,7.5058;-4.4849,2.2796,6.6945;-3.9895,1.5207,8.5178;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724556616884</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">0.002349490981 0.000582763388 0.040180238623 0.008510239355</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">-0.035467831 -0.000837842 0.000104572 0.000793268 0.000848846 0.001130346 0.001657791 0.002167162 0.002696652 0.002992191 0.003695076 0.005099181 0.005793528 0.006706139 0.006987443 0.008567118 0.009065131 0.009726708 0.010802114 0.011402584 0.013258177 0.014616916 0.016376371 0.018193090 0.019779507 0.021029928 0.023074026 0.025622154 0.028979973 0.032772300 0.034039057 0.036171759 0.038516606 0.042642805 0.046546365 0.047162440 0.048702387 0.051014330 0.052027818 0.052331302 0.053341589 0.054345628 0.054816762 0.056606508 0.058461244 0.059750873 0.063937969 0.068869446 0.071313474 0.073336329 0.074739200 0.075582741 0.076963223 0.077181233 0.082795262 0.083828610 0.089374901 0.091015081 0.096351579 0.097948456 0.100853172 0.102057141 0.106686786 0.108923894 0.112082415 0.113341357 0.115728844 0.119403641 0.131618828 0.133426501 0.134971878 0.140062955 0.147775185 0.158974705 0.160818401 0.173659589 0.174170036 0.177682646 0.178709460 0.191467154 0.194707877 0.203797174 0.206955867 0.215271740 0.219223747 0.231171450 0.244340121 0.254660141 0.259104272 0.286632907 0.305817588 0.321618966 0.365073141 0.378932009 0.429105313 0.483398181 0.496428036 0.536522036 0.589448547 0.629453545 0.641681366 0.674133383 0.706384145 0.737479838 0.757267709 0.758338503 0.779616559 0.781301444 0.786587849 0.793589056 0.805495360 0.807532877 0.816105558 0.816628502 0.840106404 0.841714817 0.844323065 0.848079767 0.865904132 0.892211389 0.893981905 0.894586322 0.903290727 0.911180903 0.912286772 0.917733432 0.950116441 0.967769995 0.987450068 1.004114328 1.356288013 1.446044120</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60209153" y3="-1.3807929" z3="3.86056441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.3992115" y3="-0.95914907" z3="4.85908891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.3536568" y3="-1.75513135" z3="3.44884238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28678886" y3="-2.23186622" z3="4.01190026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2300868" y3="-0.33215438" z3="2.94387402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31276894" y3="-0.74807564" z3="1.91909604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.54489893" y3="0.53745483" z3="2.86801824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61249709" y3="0.1574117" z3="3.39637603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32945169" y3="-0.68318122" z3="3.358265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.96071179" y3="0.92461224" z3="2.67834613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.65096716" y3="0.71387561" z3="4.81814353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.48948335" y3="1.43133478" z3="4.94310584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.73706888" y3="1.29595374" z3="5.04638074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89511202" y3="-0.3468888" z3="5.89990115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67400022" y3="-0.94044006" z3="8.36171148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45133573" y3="-1.68987343" z3="8.13076869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9880645" y3="-0.42947218" z3="9.29591557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35375766" y3="-1.67909814" z3="8.64609193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40951059" y3="-2.19506341" z3="9.63015768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54743318" y3="-0.9254841" z3="8.73712794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99802162" y3="-2.70313823" z3="7.57001112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07086487" y3="-2.22205789" z3="6.58041641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77611104" y3="-3.48870603" z3="7.56578409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37755321" y3="-3.35930411" z3="7.72194681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45863061" y3="-4.18384361" z3="6.9908195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.46278809" y3="-3.82681817" z3="8.72386881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5522403" y3="-2.40179826" z3="7.50612321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57335177" y3="-1.60399508" z3="8.26792306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51971713" y3="-2.93402128" z3="7.554012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47907556" y3="-1.91177587" z3="6.51861068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45707349" y3="-1.41700396" z3="5.58186097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61900402" y3="0.05129716" z3="7.23032458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93448794" y3="0.8994376" z3="7.36051181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36096454" y3="1.71525375" z3="8.46811075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35121971" y3="1.15696214" z3="9.4238867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38727501" y3="2.09726586" z3="8.31079051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69094865" y3="2.58579801" z3="8.57720933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90391972" y3="0.83310794" z3="7.30625454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62996372" y3="0.01085524" z3="7.15865634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89726321" y3="1.43204321" z3="6.37897678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50173862" y3="0.24379316" z3="7.48535207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28829269" y3="-0.44799393" z3="6.64939313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45186496" y3="-0.35391357" z3="8.41431627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43282713" y3="1.34217811" z3="7.5178462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47804224" y3="2.27876106" z3="6.71013843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9858587" y3="1.51410097" z3="8.53106818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6021,-1.3808,3.8606;-.3992,-.9591,4.8591;.3537,-1.7551,3.4488;-1.2868,-2.2319,4.0119;-1.2301,-.3322,2.9439;-1.3128,-.7481,1.9191;-.5449,.5375,2.868;-2.6125,.1574,3.3964;-3.3295,-.6832,3.3583;-2.9607,.9246,2.6783;-2.651,.7139,4.8181;-3.4895,1.4313,4.9431;-1.7371,1.296,5.0464;-2.8951,-.3469,5.8999;-2.674,-.9404,8.3617;-3.4513,-1.6899,8.1308;-2.9881,-.4295,9.2959;-1.3538,-1.6791,8.6461;-1.4095,-2.1951,9.6302;-.5474,-.9255,8.7371;-.998,-2.7031,7.57;-1.0709,-2.2221,6.5804;-1.7761,-3.4887,7.5658;.3776,-3.3593,7.7219;.4586,-4.1838,6.9908;.4628,-3.8268,8.7239;1.5522,-2.4018,7.5061;1.5734,-1.604,8.2679;2.5197,-2.934,7.554;1.4791,-1.9118,6.5186;-3.4571,-1.417,5.5819;-2.619,.0513,7.2303;-1.9345,.8994,7.3605;-7.361,1.7153,8.4681;-7.3512,1.157,9.4239;-8.3873,2.0973,8.3108;-6.6909,2.5858,8.5772;-6.9039,.8331,7.3063;-7.63,.0109,7.1587;-6.8973,1.432,6.379;-5.5017,.2438,7.4854;-5.2883,-.448,6.6494;-5.4519,-.3539,8.4143;-4.4328,1.3422,7.5178;-4.478,2.2788,6.7101;-3.9859,1.5141,8.5311;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724557000224</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">0.002681795811 0.000615398286 0.035809190756 0.008516579799</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">-0.035468611 -0.000880064 0.000108287 0.000790419 0.000887636 0.001164896 0.001680115 0.002165571 0.002707226 0.003015097 0.003695114 0.005112672 0.005827296 0.006735261 0.007007285 0.008646071 0.009085582 0.009724589 0.010812408 0.011419399 0.013253798 0.014634109 0.016387805 0.018192075 0.019797459 0.021038909 0.023075139 0.025624973 0.028979918 0.032772482 0.034039064 0.036171299 0.038768872 0.042682518 0.046545731 0.047175272 0.048709645 0.051024420 0.052028674 0.052439470 0.053343289 0.054344466 0.054817798 0.056613913 0.058533566 0.059747643 0.063957889 0.068911340 0.071390317 0.073337163 0.074743223 0.075582091 0.076962999 0.077177997 0.082796632 0.083833646 0.089443309 0.091018642 0.096359909 0.097954435 0.100863373 0.102078880 0.106699836 0.108936888 0.112082284 0.113339010 0.115738298 0.119419608 0.131617658 0.133440282 0.134974468 0.140065113 0.147775927 0.158982064 0.160852966 0.173774634 0.174171512 0.177693124 0.178723297 0.191485311 0.195562073 0.203794695 0.207131834 0.215288743 0.219396008 0.231219423 0.244393678 0.254665574 0.259191648 0.286633456 0.305858427 0.321622451 0.365102669 0.378983982 0.429296142 0.483512078 0.496428100 0.536569042 0.589718168 0.629453358 0.641681485 0.674138950 0.706737435 0.737481995 0.757302788 0.758367736 0.779713383 0.781353025 0.786589294 0.793805104 0.805502130 0.807533451 0.816105959 0.816628459 0.840179907 0.841952572 0.844379292 0.848362859 0.865915917 0.892232887 0.893983588 0.894638580 0.903448239 0.911192404 0.912312769 0.917883944 0.950710749 0.967787850 0.987518733 1.004112346 1.356303555 1.446054154</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61092455" y3="-1.38456952" z3="3.85840004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40723494" y3="-0.96305419" z3="4.85888935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.3454544" y3="-1.75851788" z3="3.44576856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29598561" y3="-2.2358162" z3="4.00819424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23712194" y3="-0.33096389" z3="2.94665722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32478979" y3="-0.73831424" z3="1.92130237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.54737404" y3="0.53275706" z3="2.87322576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61391321" y3="0.16321363" z3="3.40526921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33671439" y3="-0.66926957" z3="3.36564196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9570029" y3="0.93479283" z3="2.69163198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6480604" y3="0.71467607" z3="4.82875895">
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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="-2.89343126" y3="-0.34700551" z3="5.90880737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66889608" y3="-0.94029488" z3="8.37134658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44669153" y3="-1.69166647" z3="8.14342126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98126997" y3="-0.42809267" z3="9.30667293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34641782" y3="-1.67637565" z3="8.65261102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3993049" y3="-2.19360917" z3="9.63204786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53958859" y3="-0.92345484" z3="8.73991921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99764071" y3="-2.70371222" z3="7.5743372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07640073" y3="-2.22676025" z3="6.58380136">
                           <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="0.37992476" y3="-3.35695205" z3="7.71680629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45585101" y3="-4.1873926" z3="6.98728881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.47006208" y3="-3.8209083" z3="8.7190526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55186299" y3="-2.40320681" z3="7.49245737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57855186" y3="-1.60292435" z3="8.25279866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52094739" y3="-2.93434503" z3="7.52990222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47168562" y3="-1.91604051" z3="6.50367298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45629581" y3="-1.41658564" z3="5.58977621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61627509" y3="0.05038647" z3="7.2387515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93320911" y3="0.89995854" z3="7.36869222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36759365" y3="1.71886876" z3="8.44473955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36686392" y3="1.16760596" z3="9.40405484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39223981" y3="2.09933061" z3="8.27498132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69815326" y3="2.59008966" z3="8.55323047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90023967" y3="0.82825259" z3="7.29432554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62510765" y3="0.0048391" z3="7.14599988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88448166" y3="1.42050509" z3="6.36324226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50011987" y3="0.24029022" z3="7.49138843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27860863" y3="-0.45854087" z3="6.66267148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45824797" y3="-0.35078916" z3="8.42562924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43180356" y3="1.34000426" z3="7.52762808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47590534" y3="2.278386" z3="6.72172865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9849357" y3="1.5091045" z3="8.54181663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6109,-1.3846,3.8584;-.4072,-.9631,4.8589;.3455,-1.7585,3.4458;-1.296,-2.2358,4.0082;-1.2371,-.331,2.9467;-1.3248,-.7383,1.9213;-.5474,.5328,2.8732;-2.6139,.1632,3.4053;-3.3367,-.6693,3.3656;-2.957,.9348,2.6916;-2.6481,.7147,4.8288;-3.4822,1.4349,4.9575;-1.7316,1.2905,5.0553;-2.8934,-.347,5.9088;-2.6689,-.9403,8.3713;-3.4467,-1.6917,8.1434;-2.9813,-.4281,9.3067;-1.3464,-1.6764,8.6526;-1.3993,-2.1936,9.632;-.5396,-.9235,8.7399;-.9976,-2.7037,7.5743;-1.0764,-2.2268,6.5838;-1.7756,-3.4888,7.5777;.3799,-3.357,7.7168;.4559,-4.1874,6.9873;.4701,-3.8209,8.7191;1.5519,-2.4032,7.4925;1.5786,-1.6029,8.2528;2.5209,-2.9343,7.5299;1.4717,-1.916,6.5037;-3.4563,-1.4166,5.5898;-2.6163,.0504,7.2388;-1.9332,.9,7.3687;-7.3676,1.7189,8.4447;-7.3669,1.1676,9.4041;-8.3922,2.0993,8.275;-6.6982,2.5901,8.5532;-6.9002,.8283,7.2943;-7.6251,.0048,7.146;-6.8845,1.4205,6.3632;-5.5001,.2403,7.4914;-5.2786,-.4585,6.6627;-5.4582,-.3508,8.4256;-4.4318,1.34,7.5276;-4.4759,2.2784,6.7217;-3.9849,1.5091,8.5418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724559100775</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">0.002388510948 0.000579303920 0.033067133607 0.008510008428</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">-0.035468607 -0.000899651 0.000125944 0.000789083 0.000893025 0.001169501 0.001681525 0.002164425 0.002724702 0.003021192 0.003700607 0.005119393 0.005898532 0.006733153 0.007006019 0.008688418 0.009100031 0.009741671 0.010834074 0.011435981 0.013268139 0.014642982 0.016397592 0.018204872 0.019819196 0.021051068 0.023075669 0.025627135 0.028984831 0.032772590 0.034039370 0.036173197 0.039000364 0.042720678 0.046548750 0.047199082 0.048727949 0.051031326 0.052028422 0.052544604 0.053350890 0.054343757 0.054819049 0.056643579 0.058582093 0.059747665 0.063979911 0.068999236 0.071488353 0.073337813 0.074747344 0.075581953 0.076967505 0.077167751 0.082796109 0.083836706 0.089605307 0.091032967 0.096361401 0.097953650 0.100911731 0.102090950 0.106765392 0.108954065 0.112081946 0.113343641 0.115747064 0.119444017 0.131616410 0.133457513 0.134976927 0.140065797 0.147777360 0.158995966 0.160910974 0.173847033 0.174171355 0.177700651 0.178743527 0.191492338 0.196086800 0.203791724 0.207360056 0.215294675 0.219541665 0.231316206 0.244414346 0.254675682 0.259259266 0.286619548 0.305869332 0.321621118 0.365105080 0.379021842 0.429478657 0.483720004 0.496430273 0.536582649 0.590011428 0.629460101 0.641681529 0.674155788 0.707008495 0.737487633 0.757464087 0.758471534 0.779797225 0.781380023 0.786590812 0.794008380 0.805501809 0.807532604 0.816117340 0.816631590 0.840263889 0.842122454 0.844478441 0.848801182 0.865937789 0.892258988 0.893988431 0.894661984 0.903498425 0.911197688 0.912322661 0.918038104 0.951244632 0.967806668 0.987607323 1.004134139 1.356303738 1.446057414</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61751614" y3="-1.38751629" z3="3.8610951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41073146" y3="-0.97432194" z3="4.86228406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.33501638" y3="-1.76480638" z3="3.4451925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30717177" y3="-2.23486784" z3="4.00777814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23967474" y3="-0.32826042" z3="2.95276888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32900228" y3="-0.73700508" z3="1.92568249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.54783714" y3="0.53548927" z3="2.87940914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61525683" y3="0.17006395" z3="3.41319724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33897626" y3="-0.6641189" z3="3.37348798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.95926783" y3="0.94358763" z3="2.70026543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64444316" y3="0.71925485" z3="4.8376386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47719639" y3="1.44086578" z3="4.9700533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72617911" y3="1.29359056" z3="5.06446258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89044215" y3="-0.34396996" z3="5.91604249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66601849" y3="-0.94150726" z3="8.37777129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44713478" y3="-1.69050568" z3="8.15181908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97318375" y3="-0.42895572" z3="9.31503671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34356722" y3="-1.68121339" z3="8.65270621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.39087477" y3="-2.1920606" z3="9.64035046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53581478" y3="-0.92802731" z3="8.73364385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99791386" y3="-2.7112876" z3="7.57825449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08768449" y3="-2.23803458" z3="6.58676847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77127033" y3="-3.5008594" z3="7.5911873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38295111" y3="-3.35919768" z3="7.71578555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45701758" y3="-4.19059176" z3="6.99171215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.48570321" y3="-3.81619564" z3="8.72061045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54933392" y3="-2.39805456" z3="7.47180834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57818483" y3="-1.59211119" z3="8.22457458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51967129" y3="-2.92502582" z3="7.51109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45824716" y3="-1.91883737" z3="6.48048731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45363779" y3="-1.41277289" z3="5.59595482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61525389" y3="0.05182458" z3="7.24738244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93120902" y3="0.9002161" z3="7.37862289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37390718" y3="1.72329208" z3="8.42468576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38411523" y3="1.17852554" z3="9.38825744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39610848" y3="2.10452082" z3="8.24191418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70410646" y3="2.59381234" z3="8.5339322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89584614" y3="0.8247322" z3="7.28450634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61954256" y3="0.00060306" z3="7.13441808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87173219" y3="1.41108622" z3="6.34960496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49780542" y3="0.23734041" z3="7.49680419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27098789" y3="-0.46386097" z3="6.67253733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46492096" y3="-0.35038794" z3="8.433038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42766003" y3="1.33555345" z3="7.53693207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47115343" y3="2.27684225" z3="6.73349157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98494989" y3="1.5036093" z3="8.55284178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6175,-1.3875,3.8611;-.4107,-.9743,4.8623;.335,-1.7648,3.4452;-1.3072,-2.2349,4.0078;-1.2397,-.3283,2.9528;-1.329,-.737,1.9257;-.5478,.5355,2.8794;-2.6153,.1701,3.4132;-3.339,-.6641,3.3735;-2.9593,.9436,2.7003;-2.6444,.7193,4.8376;-3.4772,1.4409,4.9701;-1.7262,1.2936,5.0645;-2.8904,-.344,5.916;-2.666,-.9415,8.3778;-3.4471,-1.6905,8.1518;-2.9732,-.429,9.315;-1.3436,-1.6812,8.6527;-1.3909,-2.1921,9.6404;-.5358,-.928,8.7336;-.9979,-2.7113,7.5783;-1.0877,-2.238,6.5868;-1.7713,-3.5009,7.5912;.383,-3.3592,7.7158;.457,-4.1906,6.9917;.4857,-3.8162,8.7206;1.5493,-2.3981,7.4718;1.5782,-1.5921,8.2246;2.5197,-2.925,7.5111;1.4582,-1.9188,6.4805;-3.4536,-1.4128,5.596;-2.6153,.0518,7.2474;-1.9312,.9002,7.3786;-7.3739,1.7233,8.4247;-7.3841,1.1785,9.3883;-8.3961,2.1045,8.2419;-6.7041,2.5938,8.5339;-6.8958,.8247,7.2845;-7.6195,.0006,7.1344;-6.8717,1.4111,6.3496;-5.4978,.2373,7.4968;-5.271,-.4639,6.6725;-5.4649,-.3504,8.433;-4.4277,1.3356,7.5369;-4.4712,2.2768,6.7335;-3.9849,1.5036,8.5528;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724557723364</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">0.002437885428 0.000604760753 0.031995286247 0.008509297443</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">-0.035468082 -0.001008006 0.000127625 0.000787554 0.000895559 0.001172084 0.001681199 0.002163610 0.002728410 0.003021484 0.003707447 0.005119178 0.005963901 0.006751785 0.007046811 0.008678460 0.009097825 0.009780358 0.010876318 0.011434176 0.013286146 0.014650910 0.016405752 0.018207669 0.019843104 0.021118660 0.023076487 0.025629766 0.029005766 0.032780979 0.034039541 0.036174341 0.039164812 0.042755171 0.046553810 0.047236635 0.048755445 0.051033693 0.052027710 0.052653533 0.053356765 0.054343057 0.054825819 0.056676563 0.058589444 0.059747045 0.064014851 0.069120978 0.071569934 0.073338450 0.074756743 0.075582595 0.076965588 0.077168336 0.082807422 0.083835431 0.089771160 0.091042601 0.096367769 0.097952694 0.100957172 0.102109981 0.106819398 0.108968687 0.112082599 0.113346285 0.115757153 0.119446484 0.131617005 0.133473751 0.134980944 0.140066698 0.147792149 0.159017193 0.160975547 0.173873919 0.174178186 0.177700040 0.178755262 0.191545674 0.196392124 0.203789588 0.207842835 0.215299269 0.219597026 0.231387253 0.244444756 0.254676880 0.259267163 0.286594435 0.305865815 0.321641413 0.365159025 0.379060537 0.429664065 0.484015002 0.496430913 0.536583213 0.590238580 0.629468965 0.641713621 0.674229294 0.707226838 0.737491869 0.757770335 0.758674836 0.779818667 0.781384451 0.786591386 0.794188591 0.805507284 0.807532759 0.816140395 0.816639731 0.840308982 0.842277919 0.844621284 0.849293473 0.865970707 0.892273381 0.893991513 0.894686569 0.903514050 0.911209660 0.912336461 0.918096237 0.951644888 0.967820616 0.987665576 1.004160589 1.356320051 1.446058307</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62146425" y3="-1.39138565" z3="3.86524024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4157514" y3="-0.97707638" z3="4.86850811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.33301101" y3="-1.7694238" z3="3.45127756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31255018" y3="-2.23917776" z3="4.00960154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24032888" y3="-0.32806669" z3="2.95938397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33086121" y3="-0.7297073" z3="1.93179473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.54493748" y3="0.53220786" z3="2.89078871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61455813" y3="0.17313827" z3="3.42037371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34183451" y3="-0.65602864" z3="3.37858622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.95451954" y3="0.94909283" z3="2.70926833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.64382654" y3="0.72141574" z3="4.84555101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.47660306" y3="1.44331894" z3="4.9784113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.72547607" y3="1.29533565" z3="5.07205371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8889569" y3="-0.34307156" z3="5.92270972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66383376" y3="-0.94514346" z3="8.38294233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43836524" y3="-1.69643775" z3="8.15182746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97734561" y3="-0.43943158" z3="9.31908913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34013237" y3="-1.67998205" z3="8.65969245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38486992" y3="-2.19070361" z3="9.64223167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53233478" y3="-0.9265472" z3="8.73436152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00055109" y3="-2.71540869" z3="7.58619234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10165064" y3="-2.24993017" z3="6.59149638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77106641" y3="-3.50819208" z3="7.61219707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3861023" y3="-3.35447112" z3="7.7127051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45444088" y3="-4.19725089" z3="6.9962379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50059032" y3="-3.80097675" z3="8.72107651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54532761" y3="-2.39514438" z3="7.44899617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57919845" y3="-1.57904363" z3="8.1925793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52052015" y3="-2.91668419" z3="7.48002676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44314057" y3="-1.92777999" z3="6.45245615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45079832" y3="-1.4121742" z3="5.60071384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61450241" y3="0.05081667" z3="7.25477386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93098314" y3="0.89957735" z3="7.38745794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37745969" y3="1.72748778" z3="8.40783781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39507574" y3="1.18617886" z3="9.37261418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39795213" y3="2.10856946" z3="8.21606858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70756071" y3="2.59807265" z3="8.51834163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89238565" y3="0.82428885" z3="7.27479729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61625787" y3="0.00092763" z3="7.12235769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85981838" y3="1.40728639" z3="6.3383919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49711856" y3="0.23531514" z3="7.50050145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26451982" y3="-0.47120262" z3="6.68119512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47246949" y3="-0.34813352" z3="8.44036856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42579395" y3="1.33262542" z3="7.54577572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46674379" y3="2.27660505" z3="6.745655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98504248" y3="1.49677132" z3="8.56338055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6215,-1.3914,3.8652;-.4158,-.9771,4.8685;.333,-1.7694,3.4513;-1.3126,-2.2392,4.0096;-1.2403,-.3281,2.9594;-1.3309,-.7297,1.9318;-.5449,.5322,2.8908;-2.6146,.1731,3.4204;-3.3418,-.656,3.3786;-2.9545,.9491,2.7093;-2.6438,.7214,4.8456;-3.4766,1.4433,4.9784;-1.7255,1.2953,5.0721;-2.889,-.3431,5.9227;-2.6638,-.9451,8.3829;-3.4384,-1.6964,8.1518;-2.9773,-.4394,9.3191;-1.3401,-1.68,8.6597;-1.3849,-2.1907,9.6422;-.5323,-.9265,8.7344;-1.0006,-2.7154,7.5862;-1.1017,-2.2499,6.5915;-1.7711,-3.5082,7.6122;.3861,-3.3545,7.7127;.4544,-4.1973,6.9962;.5006,-3.801,8.7211;1.5453,-2.3951,7.449;1.5792,-1.579,8.1926;2.5205,-2.9167,7.48;1.4431,-1.9278,6.4525;-3.4508,-1.4122,5.6007;-2.6145,.0508,7.2548;-1.931,.8996,7.3875;-7.3775,1.7275,8.4078;-7.3951,1.1862,9.3726;-8.398,2.1086,8.2161;-6.7076,2.5981,8.5183;-6.8924,.8243,7.2748;-7.6163,.0009,7.1224;-6.8598,1.4073,6.3384;-5.4971,.2353,7.5005;-5.2645,-.4712,6.6812;-5.4725,-.3481,8.4404;-4.4258,1.3326,7.5458;-4.4667,2.2766,6.7457;-3.985,1.4968,8.5634;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724551195384</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">0.003204258173 0.000719485158 0.041797770172 0.008512320829</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">-0.035468266 -0.001397158 0.000132983 0.000786390 0.000918399 0.001183917 0.001697959 0.002163298 0.002729303 0.003025134 0.003711526 0.005126281 0.005963442 0.006775261 0.007256404 0.008699315 0.009114202 0.009809478 0.010929440 0.011436282 0.013339061 0.014648310 0.016406147 0.018239282 0.019864601 0.021198754 0.023080993 0.025628732 0.029093712 0.032818567 0.034039239 0.036174195 0.039296160 0.042797787 0.046562230 0.047288298 0.048785475 0.051036315 0.052027553 0.052745641 0.053365452 0.054342705 0.054831741 0.056686184 0.058589611 0.059744961 0.064142074 0.069265296 0.071612198 0.073340933 0.074762534 0.075581876 0.076969513 0.077221136 0.082836353 0.083837602 0.089887148 0.091041627 0.096381684 0.097955657 0.101001829 0.102137449 0.106880095 0.108976729 0.112083425 0.113345255 0.115758290 0.119467307 0.131619929 0.133478625 0.134986105 0.140066193 0.147833456 0.159046434 0.161104997 0.173876357 0.174198088 0.177701265 0.178759734 0.191616000 0.196471529 0.203790144 0.208351223 0.215340734 0.219611073 0.231403556 0.244450527 0.254674803 0.259267730 0.286561238 0.305910159 0.321810928 0.365352148 0.379097607 0.429815189 0.484423363 0.496433794 0.536589804 0.590375333 0.629482269 0.641840772 0.674375884 0.707311369 0.737498522 0.758128248 0.759290530 0.779828138 0.781384310 0.786591937 0.794327293 0.805525187 0.807542459 0.816164942 0.816653155 0.840375570 0.842468220 0.844837123 0.849957347 0.865987941 0.892302028 0.893992031 0.894694427 0.903511553 0.911209884 0.912334134 0.918148903 0.952060636 0.967835658 0.987771889 1.004285996 1.356332361 1.446063506</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62399774" y3="-1.39398856" z3="3.87201611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41616712" y3="-0.98724831" z3="4.87544051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32669444" y3="-1.77590234" z3="3.45627366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32026593" y3="-2.23661727" z3="4.0137036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23643303" y3="-0.32590624" z3="2.96776072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32569102" y3="-0.72749767" z3="1.9384209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.53813386" y3="0.53267888" z3="2.90142398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60951444" y3="0.17933969" z3="3.42691319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33914971" y3="-0.64872433" z3="3.38227653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94570239" y3="0.95819466" z3="2.71694623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63822775" y3="0.72264832" z3="4.85291121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46863509" y3="1.44591457" z3="4.98763895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71856668" y3="1.29287936" z3="5.08140414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88739845" y3="-0.34351667" z3="5.92720595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66379664" y3="-0.94590636" z3="8.3890311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4469326" y3="-1.69589152" z3="8.16517056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96878005" y3="-0.43229023" z3="9.32831597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33832608" y3="-1.68214557" z3="8.65938056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37519698" y3="-2.18395897" z3="9.65300702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53161555" y3="-0.92763914" z3="8.72728336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00157316" y3="-2.72120891" z3="7.59095692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11341559" y3="-2.26211861" z3="6.59532395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76737378" y3="-3.51731978" z3="7.62840204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38636363" y3="-3.35514108" z3="7.71202798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45262227" y3="-4.2022548" z3="7.00546653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51312985" y3="-3.78758462" z3="8.72482827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53946966" y3="-2.39007998" z3="7.42065562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.57416983" y3="-1.56381955" z3="8.15078153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51420353" y3="-2.90803702" z3="7.45563947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.42700281" y3="-1.93925178" z3="6.4179464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45085373" y3="-1.41113576" z3="5.60295485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6143071" y3="0.04894149" z3="7.2596829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93109792" y3="0.89766539" z3="7.39352289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38209516" y3="1.72793491" z3="8.39640302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.40535242" y3="1.1889258" z3="9.36257802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40122119" y3="2.1091195" z3="8.19834475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.7121876" y3="2.59816695" z3="8.50864412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89134293" y3="0.82207543" z3="7.26806738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6147069" y3="-0.00157249" z3="7.11311752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85373903" y3="1.40322445" z3="6.33080418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49769772" y3="0.23327058" z3="7.50192107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26222675" y3="-0.47357277" z3="6.6848914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47811807" y3="-0.3488827" z3="8.44201912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42584631" y3="1.33020346" z3="7.55034163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46563028" y3="2.27553651" z3="6.75126123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98630808" y3="1.49294931" z3="8.56878121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.624,-1.394,3.872;-.4162,-.9872,4.8754;.3267,-1.7759,3.4563;-1.3203,-2.2366,4.0137;-1.2364,-.3259,2.9678;-1.3257,-.7275,1.9384;-.5381,.5327,2.9014;-2.6095,.1793,3.4269;-3.3391,-.6487,3.3823;-2.9457,.9582,2.7169;-2.6382,.7226,4.8529;-3.4686,1.4459,4.9876;-1.7186,1.2929,5.0814;-2.8874,-.3435,5.9272;-2.6638,-.9459,8.389;-3.4469,-1.6959,8.1652;-2.9688,-.4323,9.3283;-1.3383,-1.6821,8.6594;-1.3752,-2.184,9.653;-.5316,-.9276,8.7273;-1.0016,-2.7212,7.591;-1.1134,-2.2621,6.5953;-1.7674,-3.5173,7.6284;.3864,-3.3551,7.712;.4526,-4.2023,7.0055;.5131,-3.7876,8.7248;1.5395,-2.3901,7.4207;1.5742,-1.5638,8.1508;2.5142,-2.908,7.4556;1.427,-1.9393,6.4179;-3.4509,-1.4111,5.603;-2.6143,.0489,7.2597;-1.9311,.8977,7.3935;-7.3821,1.7279,8.3964;-7.4054,1.1889,9.3626;-8.4012,2.1091,8.1983;-6.7122,2.5982,8.5086;-6.8913,.8221,7.2681;-7.6147,-.0016,7.1131;-6.8537,1.4032,6.3308;-5.4977,.2333,7.5019;-5.2622,-.4736,6.6849;-5.4781,-.3489,8.442;-4.4258,1.3302,7.5503;-4.4656,2.2755,6.7513;-3.9863,1.4929,8.5688;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724542774434</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">0.004179483126 0.000814575571 0.039480169446 0.008512355755</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">-0.035468916 -0.001696195 0.000131724 0.000785877 0.000916312 0.001183819 0.001699044 0.002163255 0.002746332 0.003030749 0.003714514 0.005133663 0.005971077 0.006772356 0.007418414 0.008772736 0.009148269 0.009825310 0.010942099 0.011434153 0.013384478 0.014652088 0.016451909 0.018307714 0.019894040 0.021308673 0.023111504 0.025629275 0.029229038 0.032894643 0.034042574 0.036179653 0.039367658 0.042853319 0.046588151 0.047341844 0.048819690 0.051045092 0.052029481 0.052807607 0.053374868 0.054350258 0.054837576 0.056685999 0.058591211 0.059755296 0.064280660 0.069444987 0.071618477 0.073345578 0.074763801 0.075582858 0.076973299 0.077446310 0.082900931 0.083861047 0.090044153 0.091039814 0.096414433 0.097979920 0.101028132 0.102205299 0.106941876 0.108978269 0.112085415 0.113352442 0.115758709 0.119452653 0.131631914 0.133478378 0.134991754 0.140070874 0.147883810 0.159086426 0.161340171 0.173877407 0.174222318 0.177705362 0.178757748 0.191715733 0.196508486 0.203795593 0.209400801 0.215431726 0.219615339 0.231415224 0.244449368 0.254686290 0.259280882 0.286565554 0.305975888 0.321999413 0.365580825 0.379109181 0.429877183 0.485070803 0.496438483 0.536626490 0.590438547 0.629489661 0.642152652 0.674711294 0.707380724 0.737500183 0.758343013 0.760619919 0.779828182 0.781387988 0.786594845 0.794417359 0.805557079 0.807567139 0.816193251 0.816653141 0.840454017 0.842746230 0.845233242 0.850728917 0.866011921 0.892322302 0.894003381 0.894694864 0.903558929 0.911210124 0.912369584 0.918175940 0.952370967 0.967844485 0.987886288 1.004347716 1.356341137 1.446072835</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62499949" y3="-1.39923503" z3="3.87831408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41968771" y3="-0.99180417" z3="4.88410115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32667411" y3="-1.7849124" z3="3.4658717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32522356" y3="-2.24006641" z3="4.01682794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23075683" y3="-0.32691611" z3="2.97436609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31969446" y3="-0.72464337" z3="1.94456616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.5291051" y3="0.52917711" z3="2.91177857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60291547" y3="0.18223366" z3="3.43185661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.334718" y3="-0.64335229" z3="3.38518587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93622848" y3="0.9625086" z3="2.72158487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63346928" y3="0.72649344" z3="4.85847365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46489081" y3="1.4501748" z3="4.99181622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71399435" y3="1.29738861" z3="5.08928495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88400789" y3="-0.33955968" z3="5.9325453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66307551" y3="-0.94433321" z3="8.39354977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43762927" y3="-1.69500904" z3="8.16279112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97513155" y3="-0.43984733" z3="9.33009457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33863087" y3="-1.68107549" z3="8.66569623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37682049" y3="-2.18267308" z3="9.6518696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52688842" y3="-0.92860011" z3="8.72534057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00917396" y3="-2.72863479" z3="7.59901771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13467868" y3="-2.27805722" z3="6.6001662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77000799" y3="-3.52990758" z3="7.65136461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38786704" y3="-3.35036655" z3="7.70937374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44907603" y3="-4.20951542" z3="7.01280457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53107843" y3="-3.77072263" z3="8.72593719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53039844" y3="-2.38592031" z3="7.39510774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56707893" y3="-1.54541952" z3="8.11130136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51214641" y3="-2.89498312" z3="7.42753747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.40563786" y3="-1.9510548" z3="6.3863411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44517094" y3="-1.40776084" z3="5.607195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61531843" y3="0.0532765" z3="7.26657979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93123479" y3="0.90122881" z3="7.40117766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38490642" y3="1.7277198" z3="8.38920273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41369972" y3="1.18974058" z3="9.35595297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40255948" y3="2.11026729" z3="8.18585412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71441514" y3="2.59701953" z3="8.50351113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88988992" y3="0.82020259" z3="7.26378975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61263483" y3="-0.00372161" z3="7.10750839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84928099" y3="1.400081" z3="6.32565823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49683121" y3="0.23173222" z3="7.50306867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.258963" y3="-0.4770998" z3="6.6877859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.48005586" y3="-0.34902349" z3="8.44453217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42411598" y3="1.32840193" z3="7.55324289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46362804" y3="2.27458368" z3="6.75452857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98949314" y3="1.49244148" z3="8.57343356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.625,-1.3992,3.8783;-.4197,-.9918,4.8841;.3267,-1.7849,3.4659;-1.3252,-2.2401,4.0168;-1.2308,-.3269,2.9744;-1.3197,-.7246,1.9446;-.5291,.5292,2.9118;-2.6029,.1822,3.4319;-3.3347,-.6434,3.3852;-2.9362,.9625,2.7216;-2.6335,.7265,4.8585;-3.4649,1.4502,4.9918;-1.714,1.2974,5.0893;-2.884,-.3396,5.9325;-2.6631,-.9443,8.3935;-3.4376,-1.695,8.1628;-2.9751,-.4398,9.3301;-1.3386,-1.6811,8.6657;-1.3768,-2.1827,9.6519;-.5269,-.9286,8.7253;-1.0092,-2.7286,7.599;-1.1347,-2.2781,6.6002;-1.77,-3.5299,7.6514;.3879,-3.3504,7.7094;.4491,-4.2095,7.0128;.5311,-3.7707,8.7259;1.5304,-2.3859,7.3951;1.5671,-1.5454,8.1113;2.5121,-2.895,7.4275;1.4056,-1.9511,6.3863;-3.4452,-1.4078,5.6072;-2.6153,.0533,7.2666;-1.9312,.9012,7.4012;-7.3849,1.7277,8.3892;-7.4137,1.1897,9.356;-8.4026,2.1103,8.1859;-6.7144,2.597,8.5035;-6.8899,.8202,7.2638;-7.6126,-.0037,7.1075;-6.8493,1.4001,6.3257;-5.4968,.2317,7.5031;-5.259,-.4771,6.6878;-5.4801,-.349,8.4445;-4.4241,1.3284,7.5532;-4.4636,2.2746,6.7545;-3.9895,1.4924,8.5734;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724537069912</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">0.004843227346 0.000882222096 0.045146753685 0.008512224459</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">-0.035472692 -0.001782499 0.000124813 0.000785405 0.000916057 0.001183246 0.001699679 0.002163234 0.002749255 0.003035150 0.003728461 0.005135543 0.006014903 0.006782337 0.007425598 0.008799918 0.009189619 0.009821485 0.010939761 0.011433633 0.013393393 0.014661023 0.016527791 0.018404516 0.019910548 0.021337628 0.023206760 0.025636533 0.029428333 0.032996027 0.034055574 0.036201036 0.039372100 0.042890708 0.046627685 0.047405584 0.048905746 0.051091472 0.052031176 0.052826166 0.053383798 0.054369739 0.054838952 0.056689214 0.058592941 0.059769240 0.064485578 0.069494055 0.071618028 0.073354568 0.074766314 0.075600046 0.076975073 0.077857777 0.082978453 0.083911756 0.090231042 0.091039744 0.096455234 0.098020658 0.101027272 0.102274075 0.107059581 0.108978800 0.112087078 0.113439212 0.115758421 0.119443976 0.131639323 0.133480465 0.134995262 0.140076044 0.147925925 0.159147306 0.161714450 0.173878812 0.174223284 0.177717290 0.178772792 0.191752145 0.196566050 0.203794585 0.210054617 0.215495540 0.219616148 0.231394515 0.244421878 0.254677297 0.259282842 0.286515911 0.306082762 0.322343899 0.365893723 0.379123402 0.429903106 0.485550799 0.496458536 0.536734337 0.590456344 0.629489573 0.642501847 0.675123319 0.707482515 0.737500370 0.758508838 0.762498185 0.779828486 0.781389335 0.786595588 0.794447652 0.805554786 0.807564036 0.816287243 0.816678412 0.840524646 0.842998177 0.845826114 0.851649611 0.866029419 0.892323402 0.894007565 0.894699565 0.903675021 0.911210554 0.912358375 0.918193481 0.952859569 0.967851307 0.987978615 1.004650155 1.356347863 1.446073553</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62383193" y3="-1.40315778" z3="3.88728729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41942131" y3="-0.99923814" z3="4.89325971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32793704" y3="-1.79069051" z3="3.47704277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32676802" y3="-2.24230009" z3="4.02237206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22349858" y3="-0.32762593" z3="2.98294913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30994433" y3="-0.72394754" z3="1.95188017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51812559" y3="0.5252947" z3="2.92414644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5956034" y3="0.18662704" z3="3.4357961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33072646" y3="-0.63557017" z3="3.38609053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92223868" y3="0.96885543" z3="2.72523342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62822697" y3="0.72919219" z3="4.86239535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45810151" y3="1.45356693" z3="4.99537415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70838909" y3="1.2979375" z3="5.09394969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8812323" y3="-0.33837218" z3="5.93425516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66544854" y3="-0.9475532" z3="8.39448785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44568681" y3="-1.69756047" z3="8.16581195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97412721" y3="-0.43831666" z3="9.33374355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33979412" y3="-1.68164818" z3="8.66548042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36966673" y3="-2.1736552" z3="9.66574215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53536491" y3="-0.92768948" z3="8.72385061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.0111557" y3="-2.73077904" z3="7.60511582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.14835908" y3="-2.28714996" z3="6.60506056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76764298" y3="-3.53423379" z3="7.66866269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38516052" y3="-3.34826797" z3="7.70886444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44354145" y3="-4.2156467" z3="7.0241491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5388452" y3="-3.75153838" z3="8.7298733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52147662" y3="-2.38134314" z3="7.36502113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55854024" y3="-1.52994134" z3="8.0661546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50403991" y3="-2.88581103" z3="7.39893356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.38664649" y3="-1.96635618" z3="6.34946608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44203326" y3="-1.40614387" z3="5.60583759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61439743" y3="0.05139297" z3="7.26887675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9316931" y3="0.89988964" z3="7.40739005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38709528" y3="1.72537681" z3="8.385296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41647721" y3="1.18717281" z3="9.35136924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40483508" y3="2.1065642" z3="8.18023171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71772766" y3="2.59585915" z3="8.50069465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88954631" y3="0.81803589" z3="7.26109959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61143225" y3="-0.00636651" z3="7.10369159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84723068" y3="1.39773383" z3="6.32311276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49658823" y3="0.23062485" z3="7.50375814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25612392" y3="-0.47894815" z3="6.68980465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.48114384" y3="-0.3487068" z3="8.44616879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42563126" y3="1.32854258" z3="7.55534731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4642491" y3="2.27452891" z3="6.75700685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99059741" y3="1.4918192" z3="8.57575278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6238,-1.4032,3.8873;-.4194,-.9992,4.8933;.3279,-1.7907,3.477;-1.3268,-2.2423,4.0224;-1.2235,-.3276,2.9829;-1.3099,-.7239,1.9519;-.5181,.5253,2.9241;-2.5956,.1866,3.4358;-3.3307,-.6356,3.3861;-2.9222,.9689,2.7252;-2.6282,.7292,4.8624;-3.4581,1.4536,4.9954;-1.7084,1.2979,5.0939;-2.8812,-.3384,5.9343;-2.6654,-.9476,8.3945;-3.4457,-1.6976,8.1658;-2.9741,-.4383,9.3337;-1.3398,-1.6816,8.6655;-1.3697,-2.1737,9.6657;-.5354,-.9277,8.7239;-1.0112,-2.7308,7.6051;-1.1484,-2.2871,6.6051;-1.7676,-3.5342,7.6687;.3852,-3.3483,7.7089;.4435,-4.2156,7.0241;.5388,-3.7515,8.7299;1.5215,-2.3813,7.365;1.5585,-1.5299,8.0662;2.504,-2.8858,7.3989;1.3866,-1.9664,6.3495;-3.442,-1.4061,5.6058;-2.6144,.0514,7.2689;-1.9317,.8999,7.4074;-7.3871,1.7254,8.3853;-7.4165,1.1872,9.3514;-8.4048,2.1066,8.1802;-6.7177,2.5959,8.5007;-6.8895,.818,7.2611;-7.6114,-.0064,7.1037;-6.8472,1.3977,6.3231;-5.4966,.2306,7.5038;-5.2561,-.4789,6.6898;-5.4811,-.3487,8.4462;-4.4256,1.3285,7.5553;-4.4642,2.2745,6.757;-3.9906,1.4918,8.5758;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724525944219</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">0.004286218487 0.000929967386 0.041923985950 0.008514888614</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">-0.035475661 -0.002207064 0.000116932 0.000785308 0.000934461 0.001183662 0.001710609 0.002163687 0.002753524 0.003046373 0.003743505 0.005135645 0.006066577 0.006814852 0.007467991 0.008799976 0.009187027 0.009825102 0.010980058 0.011431375 0.013398679 0.014676314 0.016560055 0.018455881 0.019921976 0.021334519 0.023291885 0.025642795 0.029628731 0.033087566 0.034074594 0.036242367 0.039376020 0.042899110 0.046674518 0.047439792 0.049054076 0.051201508 0.052069738 0.052828812 0.053389024 0.054392691 0.054840264 0.056698069 0.058605805 0.059789783 0.064598651 0.069489662 0.071621020 0.073356355 0.074769471 0.075621362 0.076968645 0.078534443 0.083089641 0.084007030 0.090802878 0.091040078 0.096488886 0.098065418 0.101041463 0.102357292 0.107286887 0.108982465 0.112090985 0.113492745 0.115761482 0.119443996 0.131648034 0.133486123 0.134998707 0.140092235 0.147930070 0.159175996 0.162119232 0.173887555 0.174267746 0.177740471 0.178888471 0.191765008 0.196753647 0.203795197 0.210949368 0.215515826 0.219617863 0.231385670 0.244418890 0.254682427 0.259283494 0.286493416 0.306093684 0.322436346 0.366016664 0.379122452 0.429917627 0.485904656 0.496499586 0.537016436 0.590458734 0.629491912 0.642758966 0.675610856 0.707729866 0.737501431 0.758608431 0.764075652 0.779829996 0.781393105 0.786597328 0.794447671 0.805599520 0.807578094 0.816495446 0.816937675 0.840604665 0.843162461 0.847021895 0.852360440 0.866068726 0.892393789 0.894037364 0.894756519 0.904315172 0.911216816 0.912358383 0.918196924 0.952999239 0.967851471 0.987975520 1.004673003 1.356351503 1.446074197</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62109025" y3="-1.40667377" z3="3.8932178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41910146" y3="-1.00546289" z3="4.90092868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32939467" y3="-1.79729753" z3="3.48469643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32823998" y3="-2.24213459" z3="4.02493704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.21396156" y3="-0.32764724" z3="2.98914285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.29883866" y3="-0.72240239" z3="1.9576059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50648045" y3="0.52458629" z3="2.933613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58586303" y3="0.18905514" z3="3.43922877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32252978" y3="-0.63233722" z3="3.38688977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.90988999" y3="0.97293761" z3="2.72889115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6206867" y3="0.73020894" z3="4.86617428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45100958" y3="1.45535821" z3="4.99744854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.7006362" y3="1.29834665" z3="5.10084277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87791842" y3="-0.33704192" z3="5.93738429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66604586" y3="-0.94128264" z3="8.40141712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44525248" y3="-1.69143641" z3="8.17406218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97536255" y3="-0.43157192" z3="9.33832252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34171149" y3="-1.67992016" z3="8.67248712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37468823" y3="-2.17316887" z3="9.66095502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52376285" y3="-0.92782266" z3="8.71655341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.02169" y3="-2.73817163" z3="7.6123986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.17087729" y3="-2.30273595" z3="6.61076714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7733888" y3="-3.54666615" z3="7.69114743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38334968" y3="-3.3445526" z3="7.70723027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43849444" y3="-4.21967119" z3="7.03309629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55372362" y3="-3.73499689" z3="8.73166246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50919613" y3="-2.37739075" z3="7.33987688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54496947" y3="-1.51073414" z3="8.02423062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.49570018" y3="-2.87456255" z3="7.37799741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.36565829" y3="-1.9817154" z3="6.31797754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43871573" y3="-1.40436788" z3="5.60795267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61465231" y3="0.0545922" z3="7.27263127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93173498" y3="0.90299231" z3="7.41026055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38890272" y3="1.72056259" z3="8.38536375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41815811" y3="1.1815418" z3="9.35151293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40715093" y3="2.10056168" z3="8.18036655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72081714" y3="2.59155094" z3="8.50220388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.88972156" y3="0.81565191" z3="7.26005241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61064478" y3="-0.00921558" z3="7.10091984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84777798" y3="1.39682521" z3="6.32309862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49632983" y3="0.22974609" z3="7.50126255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25597757" y3="-0.47723621" z3="6.68594667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.48030983" y3="-0.35159817" z3="8.44174392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42592982" y3="1.32838042" z3="7.55382497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46496236" y3="2.2739673" z3="6.75455032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99364404" y3="1.49340623" z3="8.57501407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6211,-1.4067,3.8932;-.4191,-1.0055,4.9009;.3294,-1.7973,3.4847;-1.3282,-2.2421,4.0249;-1.214,-.3276,2.9891;-1.2988,-.7224,1.9576;-.5065,.5246,2.9336;-2.5859,.1891,3.4392;-3.3225,-.6323,3.3869;-2.9099,.9729,2.7289;-2.6207,.7302,4.8662;-3.451,1.4554,4.9974;-1.7006,1.2983,5.1008;-2.8779,-.337,5.9374;-2.666,-.9413,8.4014;-3.4453,-1.6914,8.1741;-2.9754,-.4316,9.3383;-1.3417,-1.6799,8.6725;-1.3747,-2.1732,9.661;-.5238,-.9278,8.7166;-1.0217,-2.7382,7.6124;-1.1709,-2.3027,6.6108;-1.7734,-3.5467,7.6911;.3833,-3.3446,7.7072;.4385,-4.2197,7.0331;.5537,-3.735,8.7317;1.5092,-2.3774,7.3399;1.545,-1.5107,8.0242;2.4957,-2.8746,7.378;1.3657,-1.9817,6.318;-3.4387,-1.4044,5.608;-2.6147,.0546,7.2726;-1.9317,.903,7.4103;-7.3889,1.7206,8.3854;-7.4182,1.1815,9.3515;-8.4072,2.1006,8.1804;-6.7208,2.5916,8.5022;-6.8897,.8157,7.2601;-7.6106,-.0092,7.1009;-6.8478,1.3968,6.3231;-5.4963,.2297,7.5013;-5.256,-.4772,6.6859;-5.4803,-.3516,8.4417;-4.4259,1.3284,7.5538;-4.465,2.274,6.7546;-3.9936,1.4934,8.575;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724499551968</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">0.004763472635 0.001197334990 0.042198159800 0.008510982698</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">-0.035480167 -0.003294356 0.000114431 0.000784609 0.000928364 0.001188191 0.001704659 0.002165866 0.002753692 0.003046758 0.003742969 0.005136046 0.006097535 0.006826131 0.007645995 0.008800729 0.009191912 0.009830748 0.011039465 0.011433254 0.013435928 0.014678860 0.016556894 0.018455690 0.019922166 0.021401367 0.023294607 0.025651183 0.029842779 0.033162985 0.034080431 0.036263049 0.039446426 0.042898393 0.046699795 0.047448380 0.049235974 0.051342341 0.052238260 0.052828403 0.053395547 0.054414354 0.054842091 0.056703247 0.058618880 0.059787457 0.064728244 0.069618042 0.071623595 0.073355217 0.074768034 0.075648923 0.076964742 0.079340166 0.083181910 0.084145281 0.091022241 0.092014746 0.096504862 0.098081200 0.101132290 0.102390767 0.107729397 0.109005981 0.112097262 0.113603800 0.115777359 0.119434220 0.131648336 0.133485447 0.135004666 0.140097812 0.147929857 0.159192591 0.162484291 0.173893819 0.174509773 0.177791841 0.179213571 0.191994700 0.197349899 0.203810190 0.211390350 0.215517243 0.219619516 0.231369890 0.244618361 0.254856688 0.259287080 0.286451039 0.306106949 0.322592606 0.366120385 0.379122276 0.429936102 0.486005844 0.496566555 0.537402757 0.590458705 0.629504584 0.642877918 0.676038174 0.708336235 0.737505059 0.758676209 0.765235523 0.779837288 0.781425083 0.786598378 0.794487073 0.805923314 0.807679975 0.816606158 0.818072506 0.840673243 0.843209553 0.848522588 0.853514799 0.866220456 0.892790360 0.894071203 0.894908814 0.905386402 0.911216586 0.912493787 0.918202677 0.953244554 0.967863545 0.988055192 1.004721603 1.356351551 1.446075539</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61755152" y3="-1.41105153" z3="3.89931217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4220658" y3="-1.01050296" z3="4.90941343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.3370074" y3="-1.80159322" z3="3.4968599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32559518" y3="-2.24769827" z3="4.02428907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.20443959" y3="-0.32915183" z3="2.99458875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.2870762" y3="-0.72089447" z3="1.96193738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.49371152" y3="0.51982239" z3="2.94303085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57595596" y3="0.19079363" z3="3.44156198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31444501" y3="-0.62811764" z3="3.38699615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.89600624" y3="0.9753947" z3="2.73029851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61448252" y3="0.73294697" z3="4.86866338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44452975" y3="1.45852534" z3="4.99788367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69464462" y3="1.30005853" z3="5.10588515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87451212" y3="-0.33346422" z3="5.93964074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66670403" y3="-0.94052831" z3="8.40140664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44481357" y3="-1.68917455" z3="8.17119896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97674412" y3="-0.43275248" z3="9.3388559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34313099" y3="-1.67873032" z3="8.6720211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37175241" y3="-2.16149273" z3="9.67830114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53788101" y3="-0.93060464" z3="8.72476381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.02561609" y3="-2.74119644" z3="7.61987069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.18713874" y3="-2.31370432" z3="6.61539183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77285425" y3="-3.55013044" z3="7.70866427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37988015" y3="-3.34235092" z3="7.70619331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43115826" y3="-4.22850296" z3="7.0433441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56133734" y3="-3.71751519" z3="8.73338821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49725984" y3="-2.37472204" z3="7.31275996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53181929" y3="-1.49796523" z3="7.98203246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.48915333" y3="-2.86306954" z3="7.35051645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.34153398" y3="-1.99748251" z3="6.28523844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43428952" y3="-1.40110292" z3="5.60940351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61436316" y3="0.0580274" z3="7.27553386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93172278" y3="0.90642938" z3="7.41490256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39016965" y3="1.71560154" z3="8.38794408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41751244" y3="1.17396145" z3="9.35231121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40898742" y3="2.09484998" z3="8.18548081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72300841" y3="2.58704192" z3="8.50602591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89092822" y3="0.8137387" z3="7.26000151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61021977" y3="-0.01280752" z3="7.10100725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85186785" y3="1.39637952" z3="6.32355563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49580782" y3="0.22992975" z3="7.49917506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25415168" y3="-0.47719502" z3="6.68315788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4778796" y3="-0.35170584" z3="8.44027195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42704197" y3="1.32998325" z3="7.5514518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46586582" y3="2.27403719" z3="6.75009464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99765104" y3="1.49814263" z3="8.57326219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6176,-1.4111,3.8993;-.4221,-1.0105,4.9094;.337,-1.8016,3.4969;-1.3256,-2.2477,4.0243;-1.2044,-.3292,2.9946;-1.2871,-.7209,1.9619;-.4937,.5198,2.943;-2.576,.1908,3.4416;-3.3144,-.6281,3.387;-2.896,.9754,2.7303;-2.6145,.7329,4.8687;-3.4445,1.4585,4.9979;-1.6946,1.3001,5.1059;-2.8745,-.3335,5.9396;-2.6667,-.9405,8.4014;-3.4448,-1.6892,8.1712;-2.9767,-.4328,9.3389;-1.3431,-1.6787,8.672;-1.3718,-2.1615,9.6783;-.5379,-.9306,8.7248;-1.0256,-2.7412,7.6199;-1.1871,-2.3137,6.6154;-1.7729,-3.5501,7.7087;.3799,-3.3424,7.7062;.4312,-4.2285,7.0433;.5613,-3.7175,8.7334;1.4973,-2.3747,7.3128;1.5318,-1.498,7.982;2.4892,-2.8631,7.3505;1.3415,-1.9975,6.2852;-3.4343,-1.4011,5.6094;-2.6144,.058,7.2755;-1.9317,.9064,7.4149;-7.3902,1.7156,8.3879;-7.4175,1.174,9.3523;-8.409,2.0948,8.1855;-6.723,2.587,8.506;-6.8909,.8137,7.26;-7.6102,-.0128,7.101;-6.8519,1.3964,6.3236;-5.4958,.2299,7.4992;-5.2542,-.4772,6.6832;-5.4779,-.3517,8.4403;-4.427,1.33,7.5515;-4.4659,2.274,6.7501;-3.9977,1.4981,8.5733;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724470069856</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">0.006387653743 0.001415309549 0.037105413367 0.008514047306</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">-0.035328566 -0.004635830 -0.000412959 0.000238661 0.000937575 0.001134143 0.001633144 0.002129930 0.002305817 0.002991738 0.003533670 0.005111217 0.005425180 0.006360629 0.007657056 0.008402622 0.009103337 0.009851796 0.010842790 0.011454498 0.013240304 0.014693589 0.016678089 0.017568076 0.019911992 0.021120332 0.023367720 0.025566063 0.029765192 0.033173627 0.034074940 0.036258149 0.039573386 0.042923534 0.046702683 0.047445862 0.049323533 0.051401827 0.052481398 0.052845735 0.053421168 0.054414271 0.054841908 0.056709693 0.058639486 0.059780995 0.064445568 0.069911267 0.071631044 0.073428509 0.074791943 0.075674401 0.076939356 0.080266304 0.083274423 0.084329735 0.091023448 0.094536467 0.096332538 0.097912466 0.101455957 0.102238845 0.108245959 0.109223723 0.112107083 0.113264613 0.115709950 0.118676905 0.131650315 0.133458519 0.134965310 0.140096165 0.147892223 0.159184816 0.162572684 0.173794264 0.174770152 0.177823550 0.179750425 0.192218301 0.198599429 0.203799933 0.211116866 0.215448425 0.219615532 0.231238027 0.245072730 0.254961728 0.259170765 0.285890203 0.306084455 0.322329545 0.365765741 0.379127675 0.429889077 0.485931565 0.496609233 0.538091466 0.590452435 0.629513313 0.642942214 0.676355035 0.708897126 0.737513009 0.758682513 0.765474213 0.779806548 0.781357376 0.786593180 0.794618848 0.806531926 0.807733486 0.816625675 0.820127926 0.840670042 0.843211377 0.849952719 0.855530914 0.866718702 0.893133209 0.894127240 0.895256778 0.907460636 0.911211782 0.913199320 0.918176887 0.953318458 0.967934257 0.988778773 1.003774939 1.356362027 1.446070070</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62125783" y3="-1.42111354" z3="3.90050546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42068553" y3="-1.02717515" z3="4.91045591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.3283612" y3="-1.81770337" z3="3.49521164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33607083" y3="-2.25172137" z3="4.02429746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.199684" y3="-0.33226166" z3="2.99854649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28339582" y3="-0.72223055" z3="1.96443484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.4828724" y3="0.51215247" z3="2.94962296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56837524" y3="0.19738919" z3="3.44439138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31242486" y3="-0.61660092" z3="3.38758226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.88143142" y3="0.98567653" z3="2.73389744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60395556" y3="0.73656397" z3="4.87211509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43020637" y3="1.46562335" z3="5.00217101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68154998" y3="1.29892117" z3="5.10920135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86887053" y3="-0.33171514" z3="5.94067019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67097178" y3="-0.94142617" z3="8.40447108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45069181" y3="-1.69075184" z3="8.17253107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98399789" y3="-0.43158633" z3="9.34086777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34843155" y3="-1.67888856" z3="8.68203541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37711798" y3="-2.16452909" z3="9.6752876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52954891" y3="-0.92453633" z3="8.71798618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03080694" y3="-2.74176518" z3="7.6287076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.19896018" y3="-2.31891641" z3="6.62535365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.77383888" y3="-3.55685235" z3="7.72822548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37887365" y3="-3.3357739" z3="7.71062843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42995685" y3="-4.22848644" z3="7.05925237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57123702" y3="-3.69498686" z3="8.74199913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48873688" y3="-2.36728695" z3="7.29264443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51919279" y3="-1.47565293" z3="7.94492705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.48155073" y3="-2.84918635" z3="7.33635806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.3283604" y3="-2.01194869" z3="6.25873986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42957253" y3="-1.39774181" z3="5.60601856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6120397" y3="0.05619594" z3="7.27772997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93105288" y3="0.90519658" z3="7.42194847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39115013" y3="1.70686047" z3="8.39212893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41913801" y3="1.1571004" z3="9.35202449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41012508" y3="2.08751209" z3="8.19140387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72460692" y3="2.57798066" z3="8.51854776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89052398" y3="0.81436787" z3="7.25728007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60927914" y3="-0.01086156" z3="7.09114823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85060764" y3="1.4042959" z3="6.32546848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49512126" y3="0.23013006" z3="7.49295869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25317844" y3="-0.47205217" z3="6.67345225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47629147" y3="-0.35602212" z3="8.43072592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42835399" y3="1.33138413" z3="7.55033007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46392568" y3="2.27573674" z3="6.75033858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00012523" y3="1.49714246" z3="8.57326525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6213,-1.4211,3.9005;-.4207,-1.0272,4.9105;.3284,-1.8177,3.4952;-1.3361,-2.2517,4.0243;-1.1997,-.3323,2.9985;-1.2834,-.7222,1.9644;-.4829,.5122,2.9496;-2.5684,.1974,3.4444;-3.3124,-.6166,3.3876;-2.8814,.9857,2.7339;-2.604,.7366,4.8721;-3.4302,1.4656,5.0022;-1.6815,1.2989,5.1092;-2.8689,-.3317,5.9407;-2.671,-.9414,8.4045;-3.4507,-1.6908,8.1725;-2.984,-.4316,9.3409;-1.3484,-1.6789,8.682;-1.3771,-2.1645,9.6753;-.5295,-.9245,8.718;-1.0308,-2.7418,7.6287;-1.199,-2.3189,6.6254;-1.7738,-3.5569,7.7282;.3789,-3.3358,7.7106;.43,-4.2285,7.0593;.5712,-3.695,8.742;1.4887,-2.3673,7.2926;1.5192,-1.4757,7.9449;2.4816,-2.8492,7.3364;1.3284,-2.0119,6.2587;-3.4296,-1.3977,5.606;-2.612,.0562,7.2777;-1.9311,.9052,7.4219;-7.3912,1.7069,8.3921;-7.4191,1.1571,9.352;-8.4101,2.0875,8.1914;-6.7246,2.578,8.5185;-6.8905,.8144,7.2573;-7.6093,-.0109,7.0911;-6.8506,1.4043,6.3255;-5.4951,.2301,7.493;-5.2532,-.4721,6.6735;-5.4763,-.356,8.4307;-4.4284,1.3314,7.5503;-4.4639,2.2757,6.7503;-4.0001,1.4971,8.5733;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724461103228</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">0.007190147998 0.001418449302 0.029232622778 0.008511735660</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">-0.035371769 -0.003311249 -0.000376485 0.000240988 0.000934877 0.001134016 0.001634041 0.002129030 0.002308099 0.002997591 0.003532592 0.005111261 0.005422169 0.006369497 0.007658661 0.008407599 0.009103980 0.009852993 0.010882287 0.011455921 0.013243879 0.014695279 0.016709994 0.017643813 0.019916924 0.021162680 0.023486123 0.025566441 0.029809505 0.033180770 0.034076778 0.036262401 0.039621644 0.042945227 0.046702432 0.047466296 0.049319120 0.051406287 0.052505544 0.052902833 0.053438971 0.054420563 0.054841840 0.056709697 0.058677161 0.059791259 0.064491485 0.070199245 0.071635652 0.073460140 0.074811254 0.075699356 0.076949532 0.080648529 0.083290021 0.084355129 0.091028009 0.096056290 0.096385035 0.097992913 0.101692838 0.102309367 0.108561765 0.109953515 0.112138473 0.113368551 0.115727733 0.118660822 0.131652627 0.133503975 0.134965146 0.140097278 0.147917570 0.159187934 0.162622130 0.173799128 0.174929802 0.177838622 0.180096121 0.192736033 0.199590253 0.203802974 0.211357952 0.215515034 0.219639905 0.231228443 0.245725062 0.255371351 0.259197220 0.285852094 0.306146962 0.322779122 0.365809581 0.379126246 0.429887527 0.485942603 0.496629916 0.538467301 0.590458466 0.629518059 0.643007709 0.676465588 0.709133930 0.737518951 0.758696099 0.765508173 0.779808549 0.781372502 0.786593978 0.794741362 0.807118018 0.808049368 0.816670795 0.822414651 0.840706319 0.843216251 0.850497662 0.858107648 0.867753402 0.893520431 0.894224797 0.896025424 0.908135597 0.911212830 0.916426840 0.918362521 0.953521372 0.968111802 0.990227295 1.004186239 1.356410570 1.446070750</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62823874" y3="-1.43402848" z3="3.89795437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42558825" y3="-1.04238956" z3="4.91021668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31869561" y3="-1.83891527" z3="3.49232496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35119976" y3="-2.25788916" z3="4.01983387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.19671058" y3="-0.33752249" z3="2.99894792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.28513158" y3="-0.72230481" z3="1.96438498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.47262499" y3="0.50108771" z3="2.95277785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56049823" y3="0.20237369" z3="3.44652651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31174812" y3="-0.60474739" z3="3.38745063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.8669248" y3="0.99533496" z3="2.73856052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59312564" y3="0.73890081" z3="4.87557374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41666429" y3="1.47222176" z3="5.00562233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66728988" y3="1.29581771" z3="5.11510156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86521967" y3="-0.32939155" z3="5.94210331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67203716" y3="-0.94015717" z3="8.40579046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44904923" y3="-1.68930369" z3="8.17023598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98918163" y3="-0.43212413" z3="9.34117525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3491548" y3="-1.67823139" z3="8.68344067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38270527" y3="-2.15882274" z3="9.68701805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54081393" y3="-0.93161876" z3="8.73446264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.03212068" y3="-2.74728384" z3="7.63494268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.20873297" y3="-2.32857007" z3="6.62928915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76925703" y3="-3.5634768" z3="7.73766834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38376884" y3="-3.32890813" z3="7.71392745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43588934" y3="-4.22955779" z3="7.0727347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58791065" y3="-3.67606489" z3="8.7470607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48160564" y3="-2.35847654" z3="7.27933464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5041258" y3="-1.45676525" z3="7.91569442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.4806628" y3="-2.8297974" z3="7.32904208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.3146306" y3="-2.02241979" z3="6.23951215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42948165" y3="-1.39307598" z3="5.60513837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60923615" y3="0.05700641" z3="7.27939577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92801004" y3="0.90533436" z3="7.42486769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39278965" y3="1.69763719" z3="8.3982811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42153007" y3="1.13692501" z3="9.35202862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41141816" y3="2.08053062" z3="8.20131941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72650815" y3="2.56727001" z3="8.53570518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89102249" y3="0.81823318" z3="7.2537081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6089335" y3="-0.00598512" z3="7.07825013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85095934" y3="1.41838133" z3="6.32847368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49528519" y3="0.23317672" z3="7.48374988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25211961" y3="-0.46196916" z3="6.65849022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47584347" y3="-0.36090062" z3="8.41645051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42952687" y3="1.3343122" z3="7.5490584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46190236" y3="2.28082163" z3="6.75143893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00267415" y3="1.49578888" z3="8.57282365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6282,-1.434,3.898;-.4256,-1.0424,4.9102;.3187,-1.8389,3.4923;-1.3512,-2.2579,4.0198;-1.1967,-.3375,2.9989;-1.2851,-.7223,1.9644;-.4726,.5011,2.9528;-2.5605,.2024,3.4465;-3.3117,-.6047,3.3875;-2.8669,.9953,2.7386;-2.5931,.7389,4.8756;-3.4167,1.4722,5.0056;-1.6673,1.2958,5.1151;-2.8652,-.3294,5.9421;-2.672,-.9402,8.4058;-3.449,-1.6893,8.1702;-2.9892,-.4321,9.3412;-1.3492,-1.6782,8.6834;-1.3827,-2.1588,9.687;-.5408,-.9316,8.7345;-1.0321,-2.7473,7.6349;-1.2087,-2.3286,6.6293;-1.7693,-3.5635,7.7377;.3838,-3.3289,7.7139;.4359,-4.2296,7.0727;.5879,-3.6761,8.7471;1.4816,-2.3585,7.2793;1.5041,-1.4568,7.9157;2.4807,-2.8298,7.329;1.3146,-2.0224,6.2395;-3.4295,-1.3931,5.6051;-2.6092,.057,7.2794;-1.928,.9053,7.4249;-7.3928,1.6976,8.3983;-7.4215,1.1369,9.352;-8.4114,2.0805,8.2013;-6.7265,2.5673,8.5357;-6.891,.8182,7.2537;-7.6089,-.006,7.0783;-6.851,1.4184,6.3285;-5.4953,.2332,7.4837;-5.2521,-.462,6.6585;-5.4758,-.3609,8.4165;-4.4295,1.3343,7.5491;-4.4619,2.2808,6.7514;-4.0027,1.4958,8.5728;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724472625915</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">0.005753079758 0.001126371559 0.024168870354 0.008512215597</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">-0.035497412 -0.002206884 -0.000289844 0.000237244 0.000934200 0.001134975 0.001634853 0.002130427 0.002311286 0.002995795 0.003531547 0.005115098 0.005428540 0.006372011 0.007665372 0.008408544 0.009109469 0.009860752 0.010922656 0.011461344 0.013247933 0.014710705 0.016726425 0.017749007 0.019916486 0.021159311 0.023536408 0.025567082 0.029808585 0.033181104 0.034077129 0.036265812 0.039623845 0.042946436 0.046707984 0.047499327 0.049334293 0.051406403 0.052504583 0.052932692 0.053445894 0.054459498 0.054847531 0.056718388 0.058712607 0.059793963 0.064520686 0.070304514 0.071639339 0.073486732 0.074832981 0.075714802 0.076960910 0.080791822 0.083289233 0.084353714 0.091030542 0.096232047 0.096863721 0.098278497 0.101825484 0.102556003 0.108639660 0.110693810 0.112166245 0.113535444 0.115737560 0.118654421 0.131657918 0.133582080 0.134968575 0.140097857 0.147953613 0.159207708 0.162615652 0.173867082 0.174970278 0.177838097 0.180201881 0.193168715 0.199899564 0.203806718 0.211554936 0.215555445 0.219716185 0.231215640 0.246158343 0.255675912 0.259253199 0.285856340 0.306177999 0.322993282 0.365828333 0.379127163 0.429906518 0.485962050 0.496630336 0.538620817 0.590513525 0.629520218 0.643136876 0.676537412 0.709153228 0.737519562 0.758697451 0.765539748 0.779810710 0.781378002 0.786594431 0.794824327 0.807346146 0.808232122 0.816678214 0.823522358 0.840733979 0.843227096 0.850591737 0.859851381 0.868754189 0.893571065 0.894261848 0.896475509 0.908296227 0.911214942 0.917924906 0.919866614 0.953530256 0.968318333 0.991966500 1.005284384 1.356431862 1.446071270</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63989265" y3="-1.44733586" z3="3.88915994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42921783" y3="-1.06270255" z3="4.90123163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30154921" y3="-1.8600089" z3="3.4786278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37069042" y3="-2.26474886" z3="4.01005638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.19985277" y3="-0.34206925" z3="2.99583961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.29211925" y3="-0.72307663" z3="1.95918103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.46759406" y3="0.48921467" z3="2.95159196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55840346" y3="0.20872661" z3="3.44700196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31670577" y3="-0.59178465" z3="3.38548315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.85842412" y3="1.00675677" z3="2.74167342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58468799" y3="0.74100458" z3="4.87784575">
                           <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="-1.65393687" y3="1.28890277" z3="5.11675577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99884965" y3="-0.43846886" z3="9.33938045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35522453" y3="-1.68185168" z3="8.69135384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44396474" y3="-4.22866927" z3="7.08973246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59006899" y3="-3.6576084" z3="8.75955945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48241124" y3="-2.34961036" z3="7.27810127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.31635939" y3="-2.0267294" z3="6.23491762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42699282" y3="-1.39091222" z3="5.60179033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6082267" y3="0.05451422" z3="7.28066749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92723754" y3="0.90275576" z3="7.42949092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42199145" y3="1.11275614" z3="9.35144741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.41026593" y3="2.07581051" z3="8.21587224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72492957" y3="2.55534124" z3="8.55874007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8910791" y3="0.82580445" z3="7.24953598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.60956529" y3="0.00455324" z3="7.06217983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85020852" y3="1.43886467" z3="6.33243872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49578213" y3="0.23637934" z3="7.47287901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2541268" y3="-0.45231148" z3="6.64145894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47626498" y3="-0.36600025" z3="8.40068008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42878133" y3="1.3355796" z3="7.54705269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45487785" y3="2.28454155" z3="6.75243551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00592105" y3="1.4924768" z3="8.57336787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6399,-1.4473,3.8892;-.4292,-1.0627,4.9012;.3015,-1.86,3.4786;-1.3707,-2.2647,4.0101;-1.1999,-.3421,2.9958;-1.2921,-.7231,1.9592;-.4676,.4892,2.9516;-2.5584,.2087,3.447;-3.3167,-.5918,3.3855;-2.8584,1.0068,2.7417;-2.5847,.741,4.8778;-3.4011,1.4804,5.0119;-1.6539,1.2889,5.1168;-2.8617,-.3288,5.942;-2.676,-.9449,8.4048;-3.4514,-1.6944,8.1629;-2.9988,-.4385,9.3394;-1.3552,-1.6819,8.6914;-1.3903,-2.1663,9.6885;-.5403,-.9287,8.7375;-1.0276,-2.7428,7.6414;-1.2018,-2.3236,6.6367;-1.7622,-3.5644,7.7435;.3874,-3.3221,7.7233;.444,-4.2287,7.0897;.5901,-3.6576,8.7596;1.4824,-2.3496,7.2781;1.497,-1.4393,7.9038;2.4839,-2.8133,7.337;1.3164,-2.0267,6.2349;-3.427,-1.3909,5.6018;-2.6082,.0545,7.2807;-1.9272,.9028,7.4295;-7.3923,1.6886,8.407;-7.422,1.1128,9.3514;-8.4103,2.0758,8.2159;-6.7249,2.5553,8.5587;-6.8911,.8258,7.2495;-7.6096,.0046,7.0622;-6.8502,1.4389,6.3324;-5.4958,.2364,7.4729;-5.2541,-.4523,6.6415;-5.4763,-.366,8.4007;-4.4288,1.3356,7.5471;-4.4549,2.2845,6.7524;-4.0059,1.4925,8.5734;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724483772053</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">0.004920086178 0.000838383065 0.025837591617 0.008512878486</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">-0.035522362 -0.001492498 -0.000155840 0.000231199 0.000931933 0.001137458 0.001637581 0.002136451 0.002324951 0.002991414 0.003530987 0.005114233 0.005425781 0.006379091 0.007658789 0.008412696 0.009106852 0.009858789 0.010958334 0.011468928 0.013251653 0.014729286 0.016726728 0.017880494 0.019916572 0.021222269 0.023550985 0.025571155 0.029810559 0.033181467 0.034078564 0.036267845 0.039628534 0.042948128 0.046716413 0.047515886 0.049375426 0.051415373 0.052516285 0.052961356 0.053445925 0.054491391 0.054861012 0.056750283 0.058741731 0.059797643 0.064565473 0.070371577 0.071640206 0.073501640 0.074873799 0.075723686 0.076972307 0.080855058 0.083289488 0.084357121 0.091034776 0.096230897 0.097026735 0.098602113 0.101851828 0.102881220 0.108669769 0.110955053 0.112166916 0.113896136 0.115762511 0.118651817 0.131658738 0.133675982 0.134980237 0.140099724 0.147978417 0.159219356 0.162644136 0.173966224 0.174967171 0.177838287 0.180211919 0.193314162 0.199989008 0.203820222 0.211545102 0.215558078 0.219731456 0.231224740 0.246348218 0.255711555 0.259258366 0.285830992 0.306240117 0.323276525 0.365843958 0.379141484 0.429918212 0.485967421 0.496631170 0.538639592 0.590519039 0.629520420 0.643212902 0.676536547 0.709169992 0.737519743 0.758699310 0.765574444 0.779814442 0.781400284 0.786595041 0.794831251 0.807559880 0.808292811 0.816691663 0.824079001 0.840737744 0.843227876 0.850633808 0.860617545 0.869409395 0.893615290 0.894268375 0.896579756 0.908435853 0.911216071 0.917986607 0.921916169 0.953535073 0.968428816 0.992797898 1.006398344 1.356432889 1.446080669</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3874348" y3="-2.26719571" z3="4.00277151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.20944144" y3="-0.34620743" z3="2.98712815">
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45948643" y3="-4.21863728" z3="7.09382872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42838572" y3="-1.39147146" z3="5.59727111">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45015836" y3="2.29038976" z3="6.756332">
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                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00519851" y3="1.48718155" z3="8.57305351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6512,-1.4558,3.8765;-.4315,-1.0722,4.8877;.2844,-1.8749,3.4595;-1.3874,-2.2672,4.0028;-1.2094,-.3462,2.9871;-1.3095,-.7246,1.951;-.4735,.4821,2.9404;-2.5626,.2113,3.4452;-3.3256,-.5845,3.385;-2.8606,1.0129,2.7433;-2.5806,.74,4.8772;-3.3937,1.4833,5.0142;-1.6463,1.2834,5.1143;-2.8602,-.3312,5.9397;-2.6775,-.9497,8.4021;-3.451,-1.7004,8.1571;-3.0051,-.4443,9.3358;-1.3555,-1.6834,8.6926;-1.3978,-2.1708,9.6901;-.5484,-.932,8.7529;-1.0227,-2.7447,7.6405;-1.1898,-2.3203,6.636;-1.7564,-3.5658,7.7308;.3966,-3.3177,7.731;.4595,-4.2186,7.0938;.5971,-3.6586,8.7666;1.4914,-2.3422,7.2991;1.4991,-1.4353,7.9275;2.4928,-2.805,7.3629;1.3333,-2.0179,6.2549;-3.4284,-1.3915,5.5973;-2.6049,.0489,7.278;-1.9247,.897,7.4294;-7.3914,1.6851,8.4147;-7.4235,1.0986,9.3529;-8.4085,2.0771,8.2264;-6.7225,2.5486,8.5775;-6.8914,.8346,7.2474;-7.6114,.0171,7.0504;-6.8493,1.4583,6.3377;-5.4971,.2411,7.4633;-5.2568,-.4393,6.6252;-5.4769,-.3704,8.3844;-4.4297,1.3385,7.5464;-4.4502,2.2904,6.7563;-4.0052,1.4872,8.5731;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724505871627</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">0.003517220429 0.000680503534 0.038104295170 0.008514766938</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">-0.035595574 -0.001052063 -0.000036148 0.000224747 0.000939208 0.001138092 0.001625498 0.002135052 0.002329807 0.002993678 0.003530059 0.005114493 0.005429124 0.006376034 0.007655518 0.008413178 0.009116017 0.009861284 0.010978610 0.011472061 0.013259275 0.014743080 0.016726732 0.018056814 0.019917868 0.021381669 0.023552864 0.025589738 0.029838337 0.033185090 0.034078210 0.036267361 0.039626977 0.042948372 0.046720076 0.047529962 0.049409296 0.051423631 0.052541093 0.052965722 0.053446047 0.054524824 0.054877783 0.056833535 0.058754625 0.059807579 0.064636033 0.070388468 0.071640459 0.073514517 0.074884951 0.075724283 0.076978362 0.080883559 0.083290153 0.084365664 0.091036142 0.096237170 0.097062216 0.098740111 0.101884692 0.103139835 0.108690309 0.111053122 0.112168246 0.114250069 0.115810885 0.118683889 0.131662828 0.133761003 0.135000683 0.140100006 0.148018227 0.159257799 0.162703458 0.174140539 0.174972701 0.177841901 0.180214238 0.193345229 0.200000697 0.203821890 0.211550631 0.215559171 0.219742550 0.231240312 0.246431847 0.255764912 0.259270092 0.285866158 0.306265201 0.323388690 0.365876715 0.379171030 0.429917247 0.485970426 0.496659714 0.538639157 0.590596712 0.629522314 0.643304248 0.676540187 0.709251554 0.737519742 0.758700522 0.765639454 0.779819092 0.781400521 0.786596771 0.794840618 0.807625854 0.808293379 0.816691962 0.824161019 0.840744875 0.843235202 0.850691711 0.861203126 0.869795472 0.893615683 0.894271108 0.896640892 0.908597472 0.911216834 0.918030686 0.923056684 0.953570369 0.968488456 0.993430413 1.007288467 1.356433886 1.446081363</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65698505" y3="-1.45501772" z3="3.86714188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.43123391" y3="-1.07027574" z3="4.8765497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27610366" y3="-1.87531005" z3="3.445686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.39292734" y3="-2.26576157" z3="3.99856324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.21939657" y3="-0.346622" z3="2.97898445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32227181" y3="-0.72616868" z3="1.94301007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.48415557" y3="0.48148541" z3="2.92902298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57188144" y3="0.20969483" z3="3.44133121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33436897" y3="-0.58679815" z3="3.38258231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.8728242" y3="1.01120324" z3="2.74056971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58635692" y3="0.73768096" z3="4.87411043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.39739989" y3="1.48197517" z3="5.01469504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65071464" y3="1.27886164" z3="5.10958092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8642404" y3="-0.33381527" z3="5.93653308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67910108" y3="-0.95542233" z3="8.3971264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45105255" y3="-1.70592275" z3="8.14840546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00867806" y3="-0.45256372" z3="9.33125601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35777335" y3="-1.68948503" z3="8.6897176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40254462" y3="-2.18356969" z3="9.682891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54886794" y3="-0.93470459" z3="8.75510197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.01171579" y3="-2.73791056" z3="7.63406277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.16624641" y3="-2.30539219" z3="6.63117488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74889932" y3="-3.5596491" z3="7.71129141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4009014" y3="-3.31891243" z3="7.73650143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46992839" y3="-4.21896584" z3="7.0931563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5830727" y3="-3.66757186" z3="8.77213758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50287835" y3="-2.34032981" z3="7.32593488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50767155" y3="-1.43992037" z3="7.96563789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50417685" y3="-2.80444689" z3="7.39439367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.35282053" y3="-2.00010967" z3="6.28584738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43289256" y3="-1.39379502" z3="5.59501195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60713941" y3="0.04592827" z3="7.27536378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92438625" y3="0.89226464" z3="7.42553087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38798918" y3="1.68862652" z3="8.41752405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42105396" y3="1.09869281" z3="9.35284079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40369229" y3="2.08402184" z3="8.23222276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71648317" y3="2.54924971" z3="8.58292686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89053104" y3="0.84093315" z3="7.24762864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61234697" y3="0.02556437" z3="7.04868533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84742302" y3="1.46687183" z3="6.3395476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49719623" y3="0.24299288" z3="7.46212052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25896572" y3="-0.4370739" z3="6.62268479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47861438" y3="-0.37036959" z3="8.38265603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42585428" y3="1.33654241" z3="7.54696083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44496687" y3="2.2907539" z3="6.7588481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-4.00235106" y3="1.48299717" z3="8.57433766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.657,-1.455,3.8671;-.4312,-1.0703,4.8765;.2761,-1.8753,3.4457;-1.3929,-2.2658,3.9986;-1.2194,-.3466,2.979;-1.3223,-.7262,1.943;-.4842,.4815,2.929;-2.5719,.2097,3.4413;-3.3344,-.5868,3.3826;-2.8728,1.0112,2.7406;-2.5864,.7377,4.8741;-3.3974,1.482,5.0147;-1.6507,1.2789,5.1096;-2.8642,-.3338,5.9365;-2.6791,-.9554,8.3971;-3.4511,-1.7059,8.1484;-3.0087,-.4526,9.3313;-1.3578,-1.6895,8.6897;-1.4025,-2.1836,9.6829;-.5489,-.9347,8.7551;-1.0117,-2.7379,7.6341;-1.1662,-2.3054,6.6312;-1.7489,-3.5596,7.7113;.4009,-3.3189,7.7365;.4699,-4.219,7.0932;.5831,-3.6676,8.7721;1.5029,-2.3403,7.3259;1.5077,-1.4399,7.9656;2.5042,-2.8044,7.3944;1.3528,-2.0001,6.2858;-3.4329,-1.3938,5.595;-2.6071,.0459,7.2754;-1.9244,.8923,7.4255;-7.388,1.6886,8.4175;-7.4211,1.0987,9.3528;-8.4037,2.084,8.2322;-6.7165,2.5492,8.5829;-6.8905,.8409,7.2476;-7.6123,.0256,7.0487;-6.8474,1.4669,6.3395;-5.4972,.243,7.4621;-5.259,-.4371,6.6227;-5.4786,-.3704,8.3827;-4.4259,1.3365,7.547;-4.445,2.2908,6.7588;-4.0024,1.483,8.5743;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724527376363</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">0.003038560390 0.000611363379 0.045612275150 0.008511596928</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">-0.035617519 -0.000849734 -0.000010122 0.000214380 0.000942595 0.001141777 0.001638010 0.002135319 0.002321898 0.002996595 0.003532693 0.005116148 0.005454697 0.006381962 0.007659220 0.008415401 0.009115369 0.009867424 0.010999842 0.011474874 0.013256138 0.014772434 0.016726916 0.018245736 0.019917412 0.021545528 0.023556371 0.025612172 0.029882129 0.033191305 0.034078192 0.036267867 0.039626454 0.042948559 0.046725411 0.047535820 0.049458374 0.051439421 0.052582023 0.052974339 0.053448548 0.054539605 0.054892473 0.056959317 0.058756094 0.059820046 0.064750232 0.070405401 0.071640598 0.073529549 0.074904720 0.075725661 0.076987158 0.080906890 0.083292040 0.084371952 0.091038676 0.096244587 0.097088591 0.098851016 0.101904205 0.103343373 0.108713206 0.111050955 0.112187002 0.114594587 0.115929425 0.118762769 0.131663318 0.133861615 0.135029679 0.140102771 0.148065872 0.159293069 0.162821069 0.174272378 0.175044929 0.177848273 0.180237266 0.193345698 0.200004829 0.203822210 0.211587504 0.215559970 0.219743101 0.231278669 0.246466093 0.255773433 0.259271576 0.285916748 0.306290113 0.323492027 0.365898806 0.379225345 0.429946779 0.485973554 0.496688812 0.538648429 0.590598046 0.629525319 0.643317259 0.676561775 0.709338025 0.737519999 0.758701601 0.765645825 0.779819278 0.781405699 0.786597740 0.794842934 0.807734368 0.808304851 0.816695087 0.824191045 0.840750255 0.843235174 0.850784989 0.861515926 0.870057844 0.893616004 0.894281925 0.896642301 0.909365559 0.911217312 0.918035620 0.923757540 0.953574965 0.968501791 0.993623494 1.008084345 1.356441275 1.446085604</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65762738" y3="-1.45052381" z3="3.8586532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42671015" y3="-1.06343962" z3="4.86547116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27406166" y3="-1.86841093" z3="3.43306836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38977675" y3="-2.26366373" z3="3.99607642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22782343" y3="-0.34581249" z3="2.97091445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33409688" y3="-0.72756885" z3="1.93654019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.49597555" y3="0.48527332" z3="2.91589778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57979729" y3="0.20689028" z3="3.43743562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34027075" y3="-0.59160805" z3="3.38193596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.88486598" y3="1.007222" z3="2.73715759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59106167" y3="0.73479947" z3="4.86969506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40250525" y3="1.47875294" z3="5.01094057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65540163" y3="1.27720543" z3="5.10330063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.86735935" y3="-0.33688668" z3="5.93271769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67968873" y3="-0.9586776" z3="8.39284411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45022482" y3="-1.71053003" z3="8.14347676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01132995" y3="-0.45628155" z3="9.32649356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3576091" y3="-1.68931565" z3="8.68831802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40658029" y3="-2.18710468" z3="9.6799622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55287978" y3="-0.93340375" z3="8.76094843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00947192" y3="-2.73833407" z3="7.6286987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.15203137" y3="-2.29911945" z3="6.62702079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74953721" y3="-3.5565808" z3="7.69217398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40459209" y3="-3.32085333" z3="7.73885945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47708955" y3="-4.20532522" z3="7.08159944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57918301" y3="-3.68755922" z3="8.77089687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5154017" y3="-2.34158326" z3="7.35464905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52196598" y3="-1.45502261" z3="8.01125016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51115734" y3="-2.81526258" z3="7.41936253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.37711078" y3="-1.98390811" z3="6.31781887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43809149" y3="-1.39613883" z3="5.59196117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60696551" y3="0.04180902" z3="7.27050027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92422765" y3="0.88831312" z3="7.42066929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38543785" y3="1.69397606" z3="8.42035956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.41828694" y3="1.10682965" z3="9.35782856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.40137" y3="2.09029333" z3="8.23445951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.71290195" y3="2.55439846" z3="8.58288189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89093057" y3="0.84298867" z3="7.25139776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61427053" y3="0.028507" z3="7.05514576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84886634" y3="1.46736755" z3="6.34242547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4982153" y3="0.24389902" z3="7.46301611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26278851" y3="-0.43551585" z3="6.6229733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47807589" y3="-0.36980425" z3="8.38261445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42659873" y3="1.33719575" z3="7.54636256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44567614" y3="2.29119371" z3="6.75880154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99920227" y3="1.48177643" z3="8.57231346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6576,-1.4505,3.8587;-.4267,-1.0634,4.8655;.2741,-1.8684,3.4331;-1.3898,-2.2637,3.9961;-1.2278,-.3458,2.9709;-1.3341,-.7276,1.9365;-.496,.4853,2.9159;-2.5798,.2069,3.4374;-3.3403,-.5916,3.3819;-2.8849,1.0072,2.7372;-2.5911,.7348,4.8697;-3.4025,1.4788,5.0109;-1.6554,1.2772,5.1033;-2.8674,-.3369,5.9327;-2.6797,-.9587,8.3928;-3.4502,-1.7105,8.1435;-3.0113,-.4563,9.3265;-1.3576,-1.6893,8.6883;-1.4066,-2.1871,9.68;-.5529,-.9334,8.7609;-1.0095,-2.7383,7.6287;-1.152,-2.2991,6.627;-1.7495,-3.5566,7.6922;.4046,-3.3209,7.7389;.4771,-4.2053,7.0816;.5792,-3.6876,8.7709;1.5154,-2.3416,7.3546;1.522,-1.455,8.0113;2.5112,-2.8153,7.4194;1.3771,-1.9839,6.3178;-3.4381,-1.3961,5.592;-2.607,.0418,7.2705;-1.9242,.8883,7.4207;-7.3854,1.694,8.4204;-7.4183,1.1068,9.3578;-8.4014,2.0903,8.2345;-6.7129,2.5544,8.5829;-6.8909,.843,7.2514;-7.6143,.0285,7.0551;-6.8489,1.4674,6.3424;-5.4982,.2439,7.463;-5.2628,-.4355,6.623;-5.4781,-.3698,8.3826;-4.4266,1.3372,7.5464;-4.4457,2.2912,6.7588;-3.9992,1.4818,8.5723;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724549858726</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">0.002871000660 0.000583156783 0.041728602816 0.008510038664</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">-0.035673320 -0.000769880 -0.000006582 0.000212900 0.000944505 0.001147361 0.001638975 0.002137743 0.002317019 0.003000993 0.003541280 0.005118891 0.005496050 0.006387579 0.007670386 0.008426958 0.009116745 0.009872616 0.011004424 0.011475714 0.013254281 0.014790894 0.016728052 0.018395592 0.019917337 0.021722702 0.023561120 0.025650765 0.029973546 0.033205626 0.034078259 0.036268603 0.039626342 0.042948692 0.046727912 0.047537921 0.049499601 0.051451771 0.052630322 0.052974491 0.053459722 0.054550115 0.054901922 0.057123961 0.058756497 0.059850728 0.064809986 0.070403137 0.071640944 0.073534674 0.074922338 0.075730053 0.077000465 0.080907277 0.083293151 0.084381769 0.091039920 0.096254176 0.097124565 0.098913189 0.101920945 0.103458787 0.108734260 0.111056117 0.112206108 0.114792058 0.116102217 0.118914614 0.131664017 0.133961003 0.135062875 0.140105101 0.148158902 0.159334896 0.162990919 0.174366190 0.175150553 0.177857333 0.180272912 0.193393559 0.200017866 0.203823680 0.211607767 0.215560792 0.219745084 0.231344643 0.246488394 0.255800178 0.259278476 0.286034794 0.306296247 0.323510873 0.365903584 0.379245520 0.429960020 0.486002079 0.496728959 0.538688925 0.590610532 0.629532025 0.643321123 0.676569384 0.709414233 0.737520075 0.758705070 0.765672475 0.779820707 0.781405802 0.786598755 0.794848297 0.807789019 0.808475474 0.816695220 0.824255083 0.840759882 0.843237015 0.851215673 0.861873123 0.870241556 0.893622421 0.894302293 0.896648595 0.909792456 0.911218528 0.918042499 0.924118252 0.953596804 0.968513083 0.993677404 1.008806459 1.356450045 1.446086046</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65709413" y3="-1.44627898" z3="3.85259139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42654988" y3="-1.05585893" z3="4.85905772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27564124" y3="-1.861683" z3="3.4261531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38589218" y3="-2.26167709" z3="3.99228721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23353206" y3="-0.34523991" z3="2.96401939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34017691" y3="-0.72907913" z3="1.93016421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.5050198" y3="0.48850384" z3="2.90662271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58729504" y3="0.20249403" z3="3.43288364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34482282" y3="-0.59915106" z3="3.37961087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.897407" y3="1.00093969" z3="2.73269868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.597718" y3="0.73185249" z3="4.86515608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40927632" y3="1.47554622" z3="5.00765995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66208317" y3="1.27457572" z3="5.09781017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87244286" y3="-0.33891091" z3="5.92914302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68108438" y3="-0.96059777" z3="8.38852888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45210912" y3="-1.7121204" z3="8.13918687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01147498" y3="-0.45907422" z3="9.32329345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35849767" y3="-1.69257968" z3="8.68183539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41015009" y3="-2.19641896" z3="9.66992955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55411489" y3="-0.93636165" z3="8.76246428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00078019" y3="-2.73025478" z3="7.618784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.13212312" y3="-2.28283978" z3="6.61914809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74522635" y3="-3.5469463" z3="7.66969652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40547279" y3="-3.3233386" z3="7.73827063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48246602" y3="-4.2064495" z3="7.07214361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56118233" y3="-3.70315997" z3="8.76767881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52370936" y3="-2.34378333" z3="7.38104284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52986525" y3="-1.46684045" z3="8.05297877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51883801" y3="-2.82214131" z3="7.44686409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.39378407" y3="-1.96429433" z3="6.3513975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.442907" y3="-1.39849423" z3="5.59049598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61147276" y3="0.04166908" z3="7.26738352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92525551" y3="0.88563436" z3="7.4151338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38165043" y3="1.70004709" z3="8.42247866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4119483" y3="1.11638629" z3="9.36187015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39752943" y3="2.09614439" z3="8.23888721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70797616" y3="2.56051661" z3="8.5792764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89077643" y3="0.84416843" z3="7.25567216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61553594" y3="0.02964599" z3="7.06423561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84981289" y3="1.46497748" z3="6.34405052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49812564" y3="0.24347377" z3="7.4673291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2647632" y3="-0.43944721" z3="6.62875532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47807649" y3="-0.36749965" z3="8.38943001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42316356" y3="1.33433634" z3="7.54560625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44485394" y3="2.28820899" z3="6.75674224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99620925" y3="1.48185652" z3="8.57143988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" 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:-.6571,-1.4463,3.8526;-.4265,-1.0559,4.8591;.2756,-1.8617,3.4262;-1.3859,-2.2617,3.9923;-1.2335,-.3452,2.964;-1.3402,-.7291,1.9302;-.505,.4885,2.9066;-2.5873,.2025,3.4329;-3.3448,-.5992,3.3796;-2.8974,1.0009,2.7327;-2.5977,.7319,4.8652;-3.4093,1.4755,5.0077;-1.6621,1.2746,5.0978;-2.8724,-.3389,5.9291;-2.6811,-.9606,8.3885;-3.4521,-1.7121,8.1392;-3.0115,-.4591,9.3233;-1.3585,-1.6926,8.6818;-1.4102,-2.1964,9.6699;-.5541,-.9364,8.7625;-1.0008,-2.7303,7.6188;-1.1321,-2.2828,6.6191;-1.7452,-3.5469,7.6697;.4055,-3.3233,7.7383;.4825,-4.2064,7.0721;.5612,-3.7032,8.7677;1.5237,-2.3438,7.381;1.5299,-1.4668,8.053;2.5188,-2.8221,7.4469;1.3938,-1.9643,6.3514;-3.4429,-1.3985,5.5905;-2.6115,.0417,7.2674;-1.9253,.8856,7.4151;-7.3817,1.7,8.4225;-7.4119,1.1164,9.3619;-8.3975,2.0961,8.2389;-6.708,2.5605,8.5793;-6.8908,.8442,7.2557;-7.6155,.0296,7.0642;-6.8498,1.465,6.3441;-5.4981,.2435,7.4673;-5.2648,-.4394,6.6288;-5.4781,-.3675,8.3894;-4.4232,1.3343,7.5456;-4.4449,2.2882,6.7567;-3.9962,1.4819,8.5714;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724569405607</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">0.002762102663 0.000500322433 0.045018239187 0.008509614711</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">-0.035728978 -0.000496198 0.000002505 0.000213714 0.000945015 0.001146104 0.001641535 0.002139818 0.002314110 0.003000772 0.003546637 0.005123848 0.005530462 0.006391891 0.007684042 0.008436740 0.009117814 0.009875698 0.011008673 0.011478212 0.013252575 0.014803462 0.016731134 0.018504186 0.019917217 0.021820590 0.023566570 0.025672232 0.030046303 0.033222172 0.034078475 0.036268412 0.039627338 0.042948958 0.046728762 0.047537991 0.049526321 0.051458727 0.052659391 0.052975440 0.053473679 0.054551848 0.054903304 0.057222706 0.058756771 0.059875966 0.064879379 0.070403139 0.071641136 0.073539907 0.074929078 0.075733200 0.077012345 0.080910146 0.083294912 0.084389130 0.091041029 0.096261070 0.097145572 0.098944895 0.101930997 0.103518532 0.108746949 0.111075275 0.112228363 0.114900391 0.116264796 0.119137752 0.131664462 0.134034579 0.135085860 0.140108927 0.148219207 0.159363464 0.163112986 0.174408685 0.175259007 0.177863479 0.180307455 0.193527131 0.200025841 0.203823066 0.211629991 0.215562550 0.219749517 0.231413173 0.246528418 0.255837792 0.259284164 0.286084910 0.306305716 0.323544173 0.365923184 0.379288169 0.430009306 0.486052281 0.496771803 0.538716465 0.590610799 0.629545745 0.643326611 0.676588219 0.709432740 0.737520210 0.758705428 0.765674076 0.779822923 0.781406929 0.786600170 0.794872842 0.807802073 0.808634781 0.816697462 0.824300403 0.840768007 0.843236787 0.851707348 0.862143350 0.870354883 0.893632119 0.894325016 0.896678147 0.910539117 0.911218601 0.918047046 0.924414577 0.953659430 0.968515247 0.993687183 1.008950503 1.356459236 1.446086249</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65614647" y3="-1.44198798" z3="3.84648284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42409722" y3="-1.05042347" z3="4.85132193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27708244" y3="-1.85383849" z3="3.41850621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38091781" y3="-2.2607599" z3="3.98882175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23833717" y3="-0.34450855" z3="2.95737798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34532793" y3="-0.7303612" z3="1.92436594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51288085" y3="0.49165402" z3="2.89716144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59300406" y3="0.19930217" z3="3.42732172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34825635" y3="-0.60446267" z3="3.37542757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.90613891" y3="0.99610083" z3="2.7265847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60307012" y3="0.72913951" z3="4.85911222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41480223" y3="1.47245077" z3="5.00192675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66759167" y3="1.27260555" z3="5.09084203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87670704" y3="-0.34146593" z3="5.92365565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6828642" y3="-0.9633885" z3="8.38247092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45149678" y3="-1.71622072" z3="8.13144362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01578383" y3="-0.46316278" z3="9.31667856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36020706" y3="-1.69254802" z3="8.67931121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41529924" y3="-2.2005516" z3="9.66559647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55776448" y3="-0.9341154" z3="8.76554668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99881945" y3="-2.72852521" z3="7.61243721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11785099" y3="-2.27433375" z3="6.61474491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74610859" y3="-3.5423955" z3="7.65022669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40696094" y3="-3.32557414" z3="7.74010816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48747523" y3="-4.19276269" z3="7.06025446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55363585" y3="-3.72281938" z3="8.7654387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53416366" y3="-2.34479784" z3="7.40873346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54177884" y3="-1.48299571" z3="8.09799701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52419856" y3="-2.83177142" z3="7.4715066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.41465002" y3="-1.94665103" z3="6.38433707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44843818" y3="-1.40067012" z3="5.5860269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61328009" y3="0.03887284" z3="7.26127047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92622758" y3="0.8825272" z3="7.4081603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37702775" y3="1.70531134" z3="8.42894466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.40229977" y3="1.12547115" z3="9.37129745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39426334" y3="2.10049208" z3="8.24840139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70286148" y3="2.56670876" z3="8.57875328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89218641" y3="0.84489348" z3="7.26268129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61847064" y3="0.03037497" z3="7.0771414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85531315" y3="1.46288383" z3="6.34888847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49932648" y3="0.24375345" z3="7.46904925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27045563" y3="-0.43908954" z3="6.62992406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47574588" y3="-0.36664364" z3="8.39094645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.4238693" y3="1.33448638" z3="7.54228757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44721777" y3="2.28679282" z3="6.75183165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99345847" y3="1.48346028" z3="8.56654316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6561,-1.442,3.8465;-.4241,-1.0504,4.8513;.2771,-1.8538,3.4185;-1.3809,-2.2608,3.9888;-1.2383,-.3445,2.9574;-1.3453,-.7304,1.9244;-.5129,.4917,2.8972;-2.593,.1993,3.4273;-3.3483,-.6045,3.3754;-2.9061,.9961,2.7266;-2.6031,.7291,4.8591;-3.4148,1.4725,5.0019;-1.6676,1.2726,5.0908;-2.8767,-.3415,5.9237;-2.6829,-.9634,8.3825;-3.4515,-1.7162,8.1314;-3.0158,-.4632,9.3167;-1.3602,-1.6925,8.6793;-1.4153,-2.2006,9.6656;-.5578,-.9341,8.7655;-.9988,-2.7285,7.6124;-1.1179,-2.2743,6.6147;-1.7461,-3.5424,7.6502;.407,-3.3256,7.7401;.4875,-4.1928,7.0603;.5536,-3.7228,8.7654;1.5342,-2.3448,7.4087;1.5418,-1.483,8.098;2.5242,-2.8318,7.4715;1.4147,-1.9467,6.3843;-3.4484,-1.4007,5.586;-2.6133,.0389,7.2613;-1.9262,.8825,7.4082;-7.377,1.7053,8.4289;-7.4023,1.1255,9.3713;-8.3943,2.1005,8.2484;-6.7029,2.5667,8.5788;-6.8922,.8449,7.2627;-7.6185,.0304,7.0771;-6.8553,1.4629,6.3489;-5.4993,.2438,7.469;-5.2705,-.4391,6.6299;-5.4757,-.3666,8.3909;-4.4239,1.3345,7.5423;-4.4472,2.2868,6.7518;-3.9935,1.4835,8.5665;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724585400368</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">0.001592373832 0.000387560726 0.041860275567 0.008511260644</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">-0.035740994 -0.000234042 0.000009383 0.000218205 0.000948284 0.001144166 0.001639862 0.002141610 0.002316745 0.003000890 0.003548937 0.005126018 0.005552844 0.006391680 0.007691019 0.008447606 0.009118449 0.009877481 0.011008083 0.011481455 0.013251162 0.014813193 0.016732608 0.018572173 0.019918557 0.021866391 0.023572515 0.025687993 0.030089232 0.033231805 0.034078732 0.036269121 0.039629539 0.042949261 0.046729691 0.047538860 0.049541651 0.051462219 0.052679918 0.052975044 0.053488663 0.054552865 0.054903237 0.057279587 0.058762017 0.059890386 0.064896293 0.070408143 0.071643047 0.073541357 0.074933298 0.075737713 0.077036535 0.080923078 0.083296712 0.084398421 0.091041749 0.096270855 0.097190360 0.098990619 0.101936169 0.103531064 0.108754318 0.111081640 0.112237353 0.114921860 0.116316824 0.119224579 0.131665111 0.134083710 0.135103450 0.140110945 0.148262798 0.159389295 0.163216153 0.174422781 0.175350984 0.177864993 0.180335797 0.193663324 0.200033525 0.203822444 0.211677969 0.215563180 0.219751597 0.231519531 0.246611451 0.255899022 0.259298839 0.286210365 0.306314910 0.323572378 0.365925063 0.379300245 0.430020384 0.486060432 0.496789651 0.538726577 0.590619089 0.629556980 0.643348860 0.676605867 0.709436181 0.737520222 0.758705382 0.765675801 0.779823947 0.781407453 0.786600484 0.794891750 0.807803292 0.808807849 0.816698302 0.824369692 0.840769023 0.843238155 0.852000447 0.862315114 0.870423155 0.893653360 0.894349434 0.896735527 0.910866439 0.911220560 0.918047047 0.924478618 0.953675441 0.968518973 0.993697662 1.009155056 1.356459231 1.446086107</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65442941" y3="-1.43964539" z3="3.84149956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42601247" y3="-1.04512382" z3="4.84683868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28121918" y3="-1.84814908" z3="3.41508208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37584831" y3="-2.26111869" z3="3.98348628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24073223" y3="-0.34556927" z3="2.95090513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34687719" y3="-0.73326807" z3="1.91855056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51842385" y3="0.49328675" z3="2.88929789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5970728" y3="0.19399809" z3="3.42114184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34940939" y3="-0.61277654" z3="3.37118004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91377273" y3="0.98883641" z3="2.71986453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60767475" y3="0.7257026" z3="4.8523868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42015468" y3="1.46859593" z3="4.99438604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67272919" y3="1.27030802" z3="5.08381947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88060387" y3="-0.3438118" z3="5.91818124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68517123" y3="-0.96404264" z3="8.37703593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45434964" y3="-1.7171054" z3="8.12630618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01810737" y3="-0.46332813" z3="9.31144679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36208085" y3="-1.69352986" z3="8.673911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4212846" y3="-2.20739907" z3="9.65654335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56117257" y3="-0.93534066" z3="8.76922987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9927588" y3="-2.7202279" z3="7.60341928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10095445" y3="-2.25788433" z3="6.60790865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74418165" y3="-3.53129398" z3="7.62799257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40705832" y3="-3.32581198" z3="7.73907883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49209419" y3="-4.18905486" z3="7.04956072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53683797" y3="-3.73700076" z3="8.76035917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54130517" y3="-2.34700591" z3="7.43571482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54741296" y3="-1.49603058" z3="8.13985728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52921322" y3="-2.8398438" z3="7.49767746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43239041" y3="-1.92932342" z3="6.41838305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45230331" y3="-1.40326142" z3="5.58204317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61643759" y3="0.03809219" z3="7.25565151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92743827" y3="0.88030609" z3="7.4009987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37208691" y3="1.70780186" z3="8.43855746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39107018" y3="1.12890759" z3="9.38129468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39064749" y3="2.10198387" z3="8.26438539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69737658" y3="2.569604" z3="8.58334526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89410603" y3="0.84673155" z3="7.2701609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62193138" y3="0.032476" z3="7.08941844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.86206806" y3="1.46406606" z3="6.35596626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50029236" y3="0.24488132" z3="7.46943196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27525719" y3="-0.43833614" z3="6.62909776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47300806" y3="-0.36558053" z3="8.39136795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42337166" y3="1.33450788" z3="7.53790399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44856915" y3="2.28568422" z3="6.7458942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.991734" y3="1.48554983" z3="8.5613255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6544,-1.4396,3.8415;-.426,-1.0451,4.8468;.2812,-1.8481,3.4151;-1.3758,-2.2611,3.9835;-1.2407,-.3456,2.9509;-1.3469,-.7333,1.9186;-.5184,.4933,2.8893;-2.5971,.194,3.4211;-3.3494,-.6128,3.3712;-2.9138,.9888,2.7199;-2.6077,.7257,4.8524;-3.4202,1.4686,4.9944;-1.6727,1.2703,5.0838;-2.8806,-.3438,5.9182;-2.6852,-.964,8.377;-3.4543,-1.7171,8.1263;-3.0181,-.4633,9.3114;-1.3621,-1.6935,8.6739;-1.4213,-2.2074,9.6565;-.5612,-.9353,8.7692;-.9928,-2.7202,7.6034;-1.101,-2.2579,6.6079;-1.7442,-3.5313,7.628;.4071,-3.3258,7.7391;.4921,-4.1891,7.0496;.5368,-3.737,8.7604;1.5413,-2.347,7.4357;1.5474,-1.496,8.1399;2.5292,-2.8398,7.4977;1.4324,-1.9293,6.4184;-3.4523,-1.4033,5.582;-2.6164,.0381,7.2557;-1.9274,.8803,7.401;-7.3721,1.7078,8.4386;-7.3911,1.1289,9.3813;-8.3906,2.102,8.2644;-6.6974,2.5696,8.5833;-6.8941,.8467,7.2702;-7.6219,.0325,7.0894;-6.8621,1.4641,6.356;-5.5003,.2449,7.4694;-5.2753,-.4383,6.6291;-5.473,-.3656,8.3914;-4.4234,1.3345,7.5379;-4.4486,2.2857,6.7459;-3.9917,1.4855,8.5613;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724596220653</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">0.001763541836 0.000339693839 0.034407654595 0.008511746728</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">-0.035767923 -0.000122320 0.000071545 0.000219619 0.000953956 0.001144129 0.001639093 0.002145714 0.002330511 0.003000449 0.003550846 0.005126625 0.005566996 0.006396320 0.007690808 0.008457994 0.009119223 0.009879265 0.011011936 0.011486071 0.013249078 0.014819948 0.016733263 0.018612506 0.019920643 0.021874137 0.023577263 0.025692053 0.030101490 0.033235238 0.034078962 0.036271658 0.039630611 0.042950148 0.046730871 0.047540920 0.049545359 0.051463033 0.052683282 0.052975234 0.053492557 0.054553697 0.054903737 0.057288026 0.058767202 0.059891994 0.064917472 0.070409102 0.071644517 0.073541399 0.074933095 0.075738781 0.077047314 0.080935127 0.083297943 0.084408053 0.091042264 0.096275595 0.097207675 0.099011402 0.101942307 0.103535301 0.108759264 0.111088612 0.112245331 0.114931119 0.116346228 0.119320747 0.131665831 0.134108487 0.135114595 0.140113475 0.148282531 0.159401931 0.163251100 0.174429776 0.175400031 0.177864870 0.180348506 0.193764798 0.200037998 0.203822707 0.211696518 0.215562606 0.219752636 0.231563702 0.246647823 0.255920969 0.259300693 0.286253909 0.306321233 0.323587224 0.365929016 0.379306586 0.430035128 0.486073626 0.496795410 0.538730364 0.590626185 0.629565350 0.643370767 0.676614144 0.709438230 0.737520986 0.758705021 0.765677709 0.779824679 0.781408486 0.786600461 0.794907181 0.807804057 0.808889753 0.816698879 0.824401210 0.840768866 0.843237789 0.852290236 0.862473947 0.870459417 0.893657714 0.894360736 0.896748356 0.911102216 0.911234698 0.918048688 0.924586450 0.953769798 0.968523829 0.993700652 1.009163329 1.356459057 1.446086502</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65299871" y3="-1.43943443" z3="3.83571549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42302377" y3="-1.04355653" z3="4.83949261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28238608" y3="-1.84687962" z3="3.40880407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37261442" y3="-2.26228643" z3="3.98029233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2415252" y3="-0.34750047" z3="2.94385719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34675787" y3="-0.73650194" z3="1.91184679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52042251" y3="0.49205932" z3="2.88145311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59890155" y3="0.19044484" z3="3.41303202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3504982" y3="-0.61672735" z3="3.36256683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9158246" y3="0.98442992" z3="2.71099164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61117915" y3="0.72272304" z3="4.84414949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42382724" y3="1.46527329" z3="4.98562452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67658412" y3="1.26776291" z3="5.07570246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88394758" y3="-0.34671349" z3="5.91018779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68943799" y3="-0.96773962" z3="8.36837237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45602187" y3="-1.72152254" z3="8.11373929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02662585" y3="-0.46846483" z3="9.3017727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36741279" y3="-1.69583112" z3="8.67116769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43206122" y3="-2.21349403" z3="9.65190427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56781387" y3="-0.93609" z3="8.77342489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9907028" y3="-2.71957837" z3="7.59863815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08826304" y3="-2.25140669" z3="6.60521854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74261265" y3="-3.53021717" z3="7.61130123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40877642" y3="-3.32613082" z3="7.74447618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50081313" y3="-4.17922134" z3="7.04755357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53042588" y3="-3.74743652" z3="8.76310903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54579644" y3="-2.34241222" z3="7.46068178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54687378" y3="-1.50069434" z3="8.17426494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53354093" y3="-2.83543605" z3="7.52640663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44387853" y3="-1.91286924" z3="6.44771992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4565756" y3="-1.40576618" z3="5.5744263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61798956" y3="0.0346304" z3="7.24742175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92787483" y3="0.87601607" z3="7.39264945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36495248" y3="1.7078838" z3="8.45594253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3765058" y3="1.12399014" z3="9.39604555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38467906" y3="2.10383824" z3="8.2921292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68888563" y3="2.56865299" z3="8.59997482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8966098" y3="0.85228482" z3="7.27922039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62636923" y3="0.03951918" z3="7.09973964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87105167" y3="1.47419096" z3="6.36747869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50174978" y3="0.24795003" z3="7.4650403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2834967" y3="-0.43036344" z3="6.61930415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46811685" y3="-0.36757926" z3="8.38329142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42395997" y3="1.33642408" z3="7.53090218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44909795" y3="2.28648698" z3="6.73771081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98948812" y3="1.48774925" z3="8.55314354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.653,-1.4394,3.8357;-.423,-1.0436,4.8395;.2824,-1.8469,3.4088;-1.3726,-2.2623,3.9803;-1.2415,-.3475,2.9439;-1.3468,-.7365,1.9118;-.5204,.4921,2.8815;-2.5989,.1904,3.413;-3.3505,-.6167,3.3626;-2.9158,.9844,2.711;-2.6112,.7227,4.8441;-3.4238,1.4653,4.9856;-1.6766,1.2678,5.0757;-2.8839,-.3467,5.9102;-2.6894,-.9677,8.3684;-3.456,-1.7215,8.1137;-3.0266,-.4685,9.3018;-1.3674,-1.6958,8.6712;-1.4321,-2.2135,9.6519;-.5678,-.9361,8.7734;-.9907,-2.7196,7.5986;-1.0883,-2.2514,6.6052;-1.7426,-3.5302,7.6113;.4088,-3.3261,7.7445;.5008,-4.1792,7.0476;.5304,-3.7474,8.7631;1.5458,-2.3424,7.4607;1.5469,-1.5007,8.1743;2.5335,-2.8354,7.5264;1.4439,-1.9129,6.4477;-3.4566,-1.4058,5.5744;-2.618,.0346,7.2474;-1.9279,.876,7.3926;-7.365,1.7079,8.4559;-7.3765,1.124,9.396;-8.3847,2.1038,8.2921;-6.6889,2.5687,8.6;-6.8966,.8523,7.2792;-7.6264,.0395,7.0997;-6.8711,1.4742,6.3675;-5.5017,.248,7.465;-5.2835,-.4304,6.6193;-5.4681,-.3676,8.3833;-4.424,1.3364,7.5309;-4.4491,2.2865,6.7377;-3.9895,1.4877,8.5531;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724599105831</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">0.001153078373 0.000268724444 0.031714236688 0.008511845401</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">-0.035749920 -0.000080726 0.000069703 0.000221900 0.000971920 0.001144203 0.001638387 0.002145594 0.002354636 0.003003304 0.003550088 0.005126246 0.005571422 0.006419430 0.007691689 0.008458422 0.009118370 0.009889292 0.011024084 0.011492350 0.013248969 0.014825906 0.016734262 0.018668694 0.019923953 0.021875894 0.023582093 0.025693861 0.030100631 0.033235386 0.034079276 0.036276598 0.039630724 0.042952502 0.046731692 0.047544194 0.049546479 0.051464701 0.052684310 0.052975600 0.053493724 0.054554372 0.054904767 0.057287901 0.058770641 0.059894843 0.064929356 0.070413857 0.071647311 0.073541546 0.074933883 0.075740119 0.077063452 0.080959414 0.083299805 0.084413460 0.091043111 0.096280842 0.097237146 0.099049079 0.101951884 0.103536669 0.108760465 0.111088443 0.112244801 0.114930795 0.116344824 0.119322853 0.131667679 0.134125481 0.135130102 0.140117098 0.148289053 0.159406377 0.163274876 0.174431036 0.175450583 0.177867136 0.180355619 0.193867380 0.200042714 0.203824945 0.211724705 0.215562954 0.219755490 0.231637069 0.246748437 0.255957722 0.259320579 0.286297496 0.306325063 0.323598744 0.365930519 0.379310175 0.430043116 0.486074368 0.496795341 0.538731927 0.590657341 0.629570166 0.643400769 0.676631685 0.709441494 0.737521571 0.758708463 0.765681197 0.779826433 0.781417542 0.786600382 0.794922669 0.807808408 0.808898285 0.816701478 0.824402664 0.840769100 0.843237850 0.852338160 0.862515628 0.870459961 0.893659040 0.894370514 0.896776157 0.911186364 0.911326197 0.918049617 0.924608839 0.953897395 0.968528471 0.993723322 1.009174168 1.356461774 1.446086398</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65079062" y3="-1.43959067" z3="3.83124951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42287641" y3="-1.04047661" z3="4.83484906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28613607" y3="-1.84644552" z3="3.40601247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36923683" y3="-2.26295419" z3="3.97690733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24120956" y3="-0.35065126" z3="2.93705353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34622413" y3="-0.74222698" z3="1.90604256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52208102" y3="0.49071074" z3="2.87227069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59935052" y3="0.18529945" z3="3.40571887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34869526" y3="-0.62458064" z3="3.35719137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91867267" y3="0.977541" z3="2.70250222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61256535" y3="0.71942909" z3="4.8360083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42618066" y3="1.46149315" z3="4.97497234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67883729" y3="1.26595228" z3="5.06784628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88565088" y3="-0.34911915" z3="5.90333773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69324457" y3="-0.96796955" z3="8.36207532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45940002" y3="-1.72208961" z3="8.10579396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0335576" y3="-0.46757682" z3="9.29406978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37193273" y3="-1.69582203" z3="8.6695413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44208536" y3="-2.21806991" z3="9.64724939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5741826" y3="-0.9362585" z3="8.78080607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98706474" y3="-2.71211218" z3="7.59468342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07593184" y3="-2.23766602" z3="6.60270437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74139026" y3="-3.52090252" z3="7.59600466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40854044" y3="-3.3232399" z3="7.74723319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5048723" y3="-4.17322026" z3="7.04385202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51761359" y3="-3.75242786" z3="8.76369857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55184742" y3="-2.34334245" z3="7.48327787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54986764" y3="-1.50845196" z3="8.20597917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53597747" y3="-2.8416797" z3="7.54864783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46164998" y3="-1.9047877" z3="6.47303199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45938422" y3="-1.40783539" z3="5.56796516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.618137" y3="0.03245595" z3="7.23978173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92823653" y3="0.87399199" z3="7.38492943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35946304" y3="1.70269286" z3="8.47526122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36428157" y3="1.1106296" z3="9.41004285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38061525" y3="2.09967464" z3="8.32211845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68252399" y3="2.56234121" z3="8.62273339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90000788" y3="0.85798385" z3="7.28746838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63138298" y3="0.04706624" z3="7.10649899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88132773" y3="1.48789977" z3="6.38151751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50378501" y3="0.25256774" z3="7.45714882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29122523" y3="-0.4193263" z3="6.60487243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4627876" y3="-0.36988105" z3="8.37013095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42646354" y3="1.34085317" z3="7.52299122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45018467" y3="2.28999699" z3="6.72960262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98950655" y3="1.49058121" z3="8.54421392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6508,-1.4396,3.8312;-.4229,-1.0405,4.8348;.2861,-1.8464,3.406;-1.3692,-2.263,3.9769;-1.2412,-.3507,2.9371;-1.3462,-.7422,1.906;-.5221,.4907,2.8723;-2.5994,.1853,3.4057;-3.3487,-.6246,3.3572;-2.9187,.9775,2.7025;-2.6126,.7194,4.836;-3.4262,1.4615,4.975;-1.6788,1.266,5.0678;-2.8857,-.3491,5.9033;-2.6932,-.968,8.3621;-3.4594,-1.7221,8.1058;-3.0336,-.4676,9.2941;-1.3719,-1.6958,8.6695;-1.4421,-2.2181,9.6472;-.5742,-.9363,8.7808;-.9871,-2.7121,7.5947;-1.0759,-2.2377,6.6027;-1.7414,-3.5209,7.596;.4085,-3.3232,7.7472;.5049,-4.1732,7.0439;.5176,-3.7524,8.7637;1.5518,-2.3433,7.4833;1.5499,-1.5085,8.206;2.536,-2.8417,7.5486;1.4616,-1.9048,6.473;-3.4594,-1.4078,5.568;-2.6181,.0325,7.2398;-1.9282,.874,7.3849;-7.3595,1.7027,8.4753;-7.3643,1.1106,9.41;-8.3806,2.0997,8.3221;-6.6825,2.5623,8.6227;-6.9,.858,7.2875;-7.6314,.0471,7.1065;-6.8813,1.4879,6.3815;-5.5038,.2526,7.4571;-5.2912,-.4193,6.6049;-5.4628,-.3699,8.3701;-4.4265,1.3409,7.523;-4.4502,2.29,6.7296;-3.9895,1.4906,8.5442;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724598361942</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">0.001612954544 0.000293580324 0.031478575649 0.008476380091</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">-0.035738175 -0.000165290 0.000068043 0.000224538 0.001002420 0.001144469 0.001639026 0.002147898 0.002396497 0.003008497 0.003548981 0.005126447 0.005578680 0.006474526 0.007704684 0.008461426 0.009118213 0.009900657 0.011062352 0.011496312 0.013248461 0.014828777 0.016734587 0.018729977 0.019925353 0.021877902 0.023586925 0.025694043 0.030104885 0.033236370 0.034079464 0.036282050 0.039630820 0.042953515 0.046732585 0.047545793 0.049546588 0.051465066 0.052684854 0.052977872 0.053493618 0.054555700 0.054905875 0.057286980 0.058773136 0.059900130 0.064938159 0.070415380 0.071651068 0.073541537 0.074936189 0.075740737 0.077071105 0.080986829 0.083300392 0.084422055 0.091043757 0.096282965 0.097251409 0.099095488 0.101975847 0.103542597 0.108760655 0.111096337 0.112245022 0.114935685 0.116345817 0.119331985 0.131668770 0.134135994 0.135143605 0.140118033 0.148291232 0.159413108 0.163286801 0.174434056 0.175491268 0.177872734 0.180359401 0.193930108 0.200045736 0.203827868 0.211733664 0.215562214 0.219754235 0.231656902 0.246783701 0.255964221 0.259321099 0.286329231 0.306329083 0.323608700 0.365930952 0.379310773 0.430045078 0.486074971 0.496797302 0.538736541 0.590672975 0.629572578 0.643418254 0.676644542 0.709449878 0.737521995 0.758713597 0.765682861 0.779826583 0.781418621 0.786600539 0.794931790 0.807817016 0.808900836 0.816701945 0.824406711 0.840779545 0.843237655 0.852464235 0.862606897 0.870460147 0.893661075 0.894382264 0.896776299 0.911205390 0.911524880 0.918050104 0.924694085 0.953973656 0.968544914 0.993726525 1.009205419 1.356467098 1.446087983</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64448962" y3="-1.43601448" z3="3.83208953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41725966" y3="-1.03234298" z3="4.83356597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29314585" y3="-1.84164113" z3="3.40831059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36034051" y3="-2.2616207" z3="3.98131298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23811878" y3="-0.35247554" z3="2.93305134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33857124" y3="-0.74747722" z3="1.9026856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52210321" y3="0.49136924" z3="2.86821428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60012568" y3="0.17910552" z3="3.3967452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3471667" y3="-0.63222047" z3="3.34709536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91973627" y3="0.96902412" z3="2.69135966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61937835" y3="0.71565122" z3="4.82637565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43612" y3="1.45456957" z3="4.96246676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68842475" y3="1.26637488" z3="5.0590661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89014585" y3="-0.35255592" z3="5.89465259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69679977" y3="-0.9712318" z3="8.3525886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46188815" y3="-1.72543791" z3="8.0940298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03932303" y3="-0.47133993" z3="9.28404082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37659284" y3="-1.69859933" z3="8.66429363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45090263" y3="-2.22323427" z3="9.64030636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5800091" y3="-0.93826729" z3="8.78057841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98623137" y3="-2.71335764" z3="7.58876925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06664197" y3="-2.23446549" z3="6.59939734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74051283" y3="-3.52118029" z3="7.58093446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40920657" y3="-3.32540654" z3="7.75052455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51222592" y3="-4.16823499" z3="7.04200893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51186284" y3="-3.76292982" z3="8.76382706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55192418" y3="-2.33901151" z3="7.50323078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54320942" y3="-1.51050115" z3="8.23234163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5376561" y3="-2.83546608" z3="7.57589297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46555018" y3="-1.88965036" z3="6.49747323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46428379" y3="-1.41152105" z3="5.56044866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61959062" y3="0.02888577" z3="7.23044535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92903472" y3="0.86994198" z3="7.37487492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35088264" y3="1.70322917" z3="8.49414773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34697775" y3="1.10557848" z3="9.42556723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37268528" y3="2.10227921" z3="8.35359703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6718785" y3="2.56153043" z3="8.64001088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90319171" y3="0.86416716" z3="7.2975017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63676587" y3="0.05463724" z3="7.11903502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.891912" y3="1.49857366" z3="6.39391349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50589591" y3="0.25624884" z3="7.45274661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29995686" y3="-0.41122885" z3="6.59511087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45812834" y3="-0.37104339" z3="8.36244727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42787259" y3="1.34335267" z3="7.51536172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4516018" y3="2.29108929" z3="6.72049328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98720918" y3="1.49330386" z3="8.53495709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6445,-1.436,3.8321;-.4173,-1.0323,4.8336;.2931,-1.8416,3.4083;-1.3603,-2.2616,3.9813;-1.2381,-.3525,2.9331;-1.3386,-.7475,1.9027;-.5221,.4914,2.8682;-2.6001,.1791,3.3967;-3.3472,-.6322,3.3471;-2.9197,.969,2.6914;-2.6194,.7157,4.8264;-3.4361,1.4546,4.9625;-1.6884,1.2664,5.0591;-2.8901,-.3526,5.8947;-2.6968,-.9712,8.3526;-3.4619,-1.7254,8.094;-3.0393,-.4713,9.284;-1.3766,-1.6986,8.6643;-1.4509,-2.2232,9.6403;-.58,-.9383,8.7806;-.9862,-2.7134,7.5888;-1.0666,-2.2345,6.5994;-1.7405,-3.5212,7.5809;.4092,-3.3254,7.7505;.5122,-4.1682,7.042;.5119,-3.7629,8.7638;1.5519,-2.339,7.5032;1.5432,-1.5105,8.2323;2.5377,-2.8355,7.5759;1.4656,-1.8897,6.4975;-3.4643,-1.4115,5.5604;-2.6196,.0289,7.2304;-1.929,.8699,7.3749;-7.3509,1.7032,8.4941;-7.347,1.1056,9.4256;-8.3727,2.1023,8.3536;-6.6719,2.5615,8.64;-6.9032,.8642,7.2975;-7.6368,.0546,7.119;-6.8919,1.4986,6.3939;-5.5059,.2562,7.4527;-5.3,-.4112,6.5951;-5.4581,-.371,8.3624;-4.4279,1.3434,7.5154;-4.4516,2.2911,6.7205;-3.9872,1.4933,8.535;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724593413918</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">0.001643190249 0.000270293891 0.041444164842 0.008641942772</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">-0.035731368 -0.000204500 0.000074169 0.000235768 0.001029594 0.001143265 0.001638123 0.002147432 0.002428140 0.003018119 0.003552184 0.005128079 0.005608066 0.006535616 0.007720359 0.008469267 0.009124781 0.009916705 0.011102821 0.011500816 0.013250794 0.014832814 0.016735998 0.018810622 0.019928594 0.021881351 0.023589658 0.025694003 0.030123609 0.033240687 0.034079796 0.036283809 0.039630673 0.042953981 0.046734408 0.047547814 0.049547125 0.051465304 0.052688487 0.052981202 0.053494392 0.054558801 0.054905464 0.057288604 0.058777243 0.059913310 0.064949519 0.070419756 0.071655178 0.073542322 0.074940598 0.075741438 0.077081119 0.081033338 0.083301723 0.084431578 0.091045138 0.096284931 0.097274449 0.099166850 0.102013232 0.103554235 0.108760318 0.111126461 0.112250095 0.114956950 0.116359149 0.119349920 0.131670483 0.134152534 0.135172344 0.140119784 0.148291310 0.159418889 0.163302700 0.174438160 0.175577080 0.177884345 0.180364649 0.193980531 0.200047305 0.203836377 0.211747453 0.215561214 0.219752133 0.231677480 0.246825726 0.255973688 0.259322582 0.286360678 0.306331219 0.323616766 0.365931473 0.379312044 0.430044779 0.486075583 0.496805098 0.538739728 0.590692110 0.629573018 0.643423523 0.676657954 0.709461950 0.737522860 0.758727763 0.765684429 0.779835057 0.781422057 0.786600459 0.794948444 0.807832912 0.808915673 0.816701976 0.824452048 0.840790665 0.843237701 0.852499977 0.862685735 0.870469411 0.893661381 0.894389756 0.896782944 0.911209659 0.911847466 0.918051196 0.924763654 0.954012693 0.968577214 0.993727433 1.009224636 1.356470809 1.446088056</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64044209" y3="-1.42916538" z3="3.82832401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41329918" y3="-1.01910335" z3="4.82783421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29870775" y3="-1.83358493" z3="3.40513902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35340035" y3="-2.25625405" z3="3.98254211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2402565" y3="-0.3519192" z3="2.92582047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.34077215" y3="-0.75147076" z3="1.89742031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52883995" y3="0.49583096" z3="2.85604897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60422618" y3="0.17383571" z3="3.38963318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34641478" y3="-0.64317943" z3="3.34232699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92944111" y3="0.9607079" z3="2.68276663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62544021" y3="0.71254427" z3="4.81828376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44501674" y3="1.44881244" z3="4.95206387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69678553" y3="1.26739146" z3="5.0508486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89335457" y3="-0.35526846" z3="5.88830685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69809818" y3="-0.97117714" z3="8.34695431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46269252" y3="-1.72594291" z3="8.08822003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04250266" y3="-0.46978159" z3="9.27708027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37853676" y3="-1.69848072" z3="8.66207673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45731144" y3="-2.22720589" z3="9.63587726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58320079" y3="-0.93818915" z3="8.7856099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98173424" y3="-2.70659225" z3="7.58432905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05278673" y3="-2.22150424" z3="6.59558636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73978253" y3="-3.51209281" z3="7.56560282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40831116" y3="-3.32611999" z3="7.75221547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5144951" y3="-4.16152103" z3="7.0334256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49702882" y3="-3.77528145" z3="8.76288609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56150984" y3="-2.34554239" z3="7.52926978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55390249" y3="-1.52935675" z3="8.2737858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54143873" y3="-2.85178324" z3="7.59600122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.48878028" y3="-1.88166807" z3="6.52787716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46824754" y3="-1.41442322" z3="5.55549128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61919519" y3="0.02652756" z3="7.22278032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92973426" y3="0.86876741" z3="7.36594634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34565239" y3="1.7034485" z3="8.50568953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3364733" y3="1.10492466" z3="9.43628963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.36829167" y3="2.1027294" z3="8.37149023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66524057" y3="2.56123723" z3="8.64876481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90611801" y3="0.8662673" z3="7.3051971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.64140392" y3="0.05751924" z3="7.13020278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.90032394" y3="1.50202712" z3="6.40305896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50824547" y3="0.25829833" z3="7.45032227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30708366" y3="-0.40646966" z3="6.59008541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45566192" y3="-0.37124138" z3="8.35749737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43094805" y3="1.34608842" z3="7.50975547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45551545" y3="2.29223939" z3="6.71384407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98567242" y3="1.49557837" z3="8.52731587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6404,-1.4292,3.8283;-.4133,-1.0191,4.8278;.2987,-1.8336,3.4051;-1.3534,-2.2563,3.9825;-1.2403,-.3519,2.9258;-1.3408,-.7515,1.8974;-.5288,.4958,2.856;-2.6042,.1738,3.3896;-3.3464,-.6432,3.3423;-2.9294,.9607,2.6828;-2.6254,.7125,4.8183;-3.445,1.4488,4.9521;-1.6968,1.2674,5.0508;-2.8934,-.3553,5.8883;-2.6981,-.9712,8.347;-3.4627,-1.7259,8.0882;-3.0425,-.4698,9.2771;-1.3785,-1.6985,8.6621;-1.4573,-2.2272,9.6359;-.5832,-.9382,8.7856;-.9817,-2.7066,7.5843;-1.0528,-2.2215,6.5956;-1.7398,-3.5121,7.5656;.4083,-3.3261,7.7522;.5145,-4.1615,7.0334;.497,-3.7753,8.7629;1.5615,-2.3455,7.5293;1.5539,-1.5294,8.2738;2.5414,-2.8518,7.596;1.4888,-1.8817,6.5279;-3.4682,-1.4144,5.5555;-2.6192,.0265,7.2228;-1.9297,.8688,7.3659;-7.3457,1.7034,8.5057;-7.3365,1.1049,9.4363;-8.3683,2.1027,8.3715;-6.6652,2.5612,8.6488;-6.9061,.8663,7.3052;-7.6414,.0575,7.1302;-6.9003,1.502,6.4031;-5.5082,.2583,7.4503;-5.3071,-.4065,6.5901;-5.4557,-.3712,8.3575;-4.4309,1.3461,7.5098;-4.4555,2.2922,6.7138;-3.9857,1.4956,8.5273;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724585210610</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">0.002148794869 0.000385702035 0.037600778088 0.008495793572</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">-0.035734874 -0.000210681 0.000097865 0.000243696 0.001045095 0.001147624 0.001637421 0.002148205 0.002437663 0.003015914 0.003561441 0.005131349 0.005654870 0.006569996 0.007747726 0.008487613 0.009130053 0.009936191 0.011188184 0.011503698 0.013262491 0.014835734 0.016735338 0.018895348 0.019929337 0.021886681 0.023593446 0.025693935 0.030148972 0.033246438 0.034080035 0.036283604 0.039630452 0.042953962 0.046734624 0.047548027 0.049548539 0.051465586 0.052694709 0.052991941 0.053505798 0.054564415 0.054905355 0.057291877 0.058775446 0.059939792 0.064959968 0.070420844 0.071659464 0.073545420 0.074940107 0.075742408 0.077086370 0.081046963 0.083302554 0.084432871 0.091045217 0.096287854 0.097281145 0.099188173 0.102037713 0.103568377 0.108760634 0.111157405 0.112258721 0.114978759 0.116374586 0.119362321 0.131672365 0.134159487 0.135185987 0.140120271 0.148290993 0.159419154 0.163310524 0.174444051 0.175634410 0.177895926 0.180365501 0.194039776 0.200053009 0.203839125 0.211795738 0.215562826 0.219786753 0.231688265 0.246837365 0.255992626 0.259328757 0.286467281 0.306354357 0.323677059 0.365938013 0.379312281 0.430062887 0.486093636 0.496806973 0.538742477 0.590701990 0.629575069 0.643424016 0.676675486 0.709468768 0.737522836 0.758740427 0.765685363 0.779841851 0.781422456 0.786601060 0.794957017 0.807846143 0.808945366 0.816702150 0.824521411 0.840794641 0.843237307 0.852563321 0.862710712 0.870509512 0.893669912 0.894405590 0.896786948 0.911214520 0.912200436 0.918058449 0.924936179 0.954065212 0.968602121 0.993733696 1.009305315 1.356472821 1.446087841</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6449168" y3="-1.43406121" z3="3.83111185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41706442" y3="-1.02931811" z3="4.83233805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29281819" y3="-1.83994591" z3="3.40686054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36071728" y3="-2.25930554" z3="3.98146197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2398575" y3="-0.35119689" z3="2.93229902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3417791" y3="-0.74682055" z3="1.90247678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52455543" y3="0.49330075" z3="2.86563115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60140974" y3="0.17955671" z3="3.39758952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34739922" y3="-0.63339605" z3="3.34898694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92297018" y3="0.96915561" z3="2.69240966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61960392" y3="0.7160035" z3="4.82712214">
                           <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="-1.68875947" y3="1.26715151" z3="5.05950819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88974446" y3="-0.35232058" z3="5.8956679">
                           <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>
                        <atom elementType="H" id="a17" x3="-3.03779687" y3="-0.4694853" z3="9.2853137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37526046" y3="-1.69770952" z3="8.66535769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4493693" y3="-2.22255099" z3="9.64141933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57858369" y3="-0.93768456" z3="8.78177832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98509316" y3="-2.71124217" z3="7.58958054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06574525" y3="-2.23219903" z3="6.59942994">
                           <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="0.40866198" y3="-3.32538253" z3="7.74987517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51033165" y3="-4.16809911" z3="7.03989532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50942184" y3="-3.7635757" z3="8.76339576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55486803" y3="-2.34315526" z3="7.5043167">
                           <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="a29" x3="2.53816212" y3="-2.84347235" z3="7.57231556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47138416" y3="-1.89296772" z3="6.49846202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46397848" y3="-1.41132538" z3="5.56158347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61865537" y3="0.02917445" z3="7.23114644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92897271" y3="0.87103584" z3="7.37533389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35208194" y3="1.70370323" z3="8.49048766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34960067" y3="1.10836405" z3="9.42318469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37376423" y3="2.1021559" z3="8.34734958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67317011" y3="2.56228484" z3="8.63534361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.9030824" y3="0.86237796" z3="7.2963656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6364717" y3="0.05250794" z3="7.11873186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89092415" y3="1.49500341" z3="6.39199256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50608197" y3="0.25540952" z3="7.45392928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2992073" y3="-0.41305661" z3="6.59769733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45940598" y3="-0.37050077" z3="8.36420306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42868378" y3="1.3433051" z3="7.51644549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45281257" y3="2.29094295" z3="6.7217061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98738666" y3="1.49295639" z3="8.53576417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6449,-1.4341,3.8311;-.4171,-1.0293,4.8323;.2928,-1.8399,3.4069;-1.3607,-2.2593,3.9815;-1.2399,-.3512,2.9323;-1.3418,-.7468,1.9025;-.5246,.4933,2.8656;-2.6014,.1796,3.3976;-3.3474,-.6334,3.349;-2.923,.9692,2.6924;-2.6196,.716,4.8271;-3.4366,1.4547,4.9633;-1.6888,1.2672,5.0595;-2.8897,-.3523,5.8957;-2.6956,-.9701,8.3541;-3.4609,-1.7245,8.0965;-3.0378,-.4695,9.2853;-1.3753,-1.6977,8.6654;-1.4494,-2.2226,9.6414;-.5786,-.9377,8.7818;-.9851,-2.7112,7.5896;-1.0657,-2.2322,6.5994;-1.7405,-3.5187,7.5819;.4087,-3.3254,7.7499;.5103,-4.1681,7.0399;.5094,-3.7636,8.7634;1.5549,-2.3432,7.5043;1.5489,-1.5166,8.2362;2.5382,-2.8435,7.5723;1.4714,-1.893,6.4985;-3.464,-1.4113,5.5616;-2.6187,.0292,7.2311;-1.929,.871,7.3753;-7.3521,1.7037,8.4905;-7.3496,1.1084,9.4232;-8.3738,2.1022,8.3473;-6.6732,2.5623,8.6353;-6.9031,.8624,7.2964;-7.6365,.0525,7.1187;-6.8909,1.495,6.392;-5.5061,.2554,7.4539;-5.2992,-.4131,6.5977;-5.4594,-.3705,8.3642;-4.4287,1.3433,7.5164;-4.4528,2.2909,6.7217;-3.9874,1.493,8.5358;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724598758708</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">0.000547802064 0.000111251247 0.028475391001 0.008523100484</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">-0.035664599 -0.001099531 0.000118654 0.000200960 0.000952841 0.001137336 0.001635410 0.002142634 0.002412293 0.002990344 0.003531803 0.005128973 0.005561707 0.006611449 0.007798654 0.008482056 0.009130913 0.009975634 0.011445781 0.011513698 0.013269575 0.014838456 0.016729976 0.019061902 0.019925095 0.021905812 0.023604326 0.025693767 0.030225961 0.033262560 0.034079664 0.036280674 0.039630104 0.042951685 0.046740611 0.047543831 0.049551770 0.051467044 0.052705311 0.053030548 0.053524013 0.054576132 0.054909913 0.057299287 0.058756998 0.060034590 0.064952634 0.070413813 0.071675760 0.073555822 0.074944524 0.075743121 0.077064332 0.081070981 0.083301375 0.084437870 0.091040400 0.096278528 0.097262656 0.099283058 0.102168315 0.103611170 0.108759933 0.111268120 0.112295501 0.115027213 0.116391707 0.119300470 0.131682932 0.134174946 0.135210993 0.140122888 0.148290829 0.159414683 0.163319093 0.174453093 0.175753004 0.177931454 0.180359816 0.194158553 0.200053209 0.203864773 0.211802423 0.215568047 0.219853872 0.231654329 0.246799238 0.256008108 0.259340674 0.286462471 0.306373721 0.323706869 0.365941938 0.379311390 0.430084814 0.486114381 0.496812810 0.538740651 0.590727497 0.629582291 0.643425365 0.676714461 0.709479750 0.737522659 0.758764389 0.765684215 0.779853580 0.781423158 0.786602370 0.794973375 0.807864547 0.808970130 0.816702947 0.824599722 0.840801312 0.843239115 0.852760745 0.862796418 0.870567368 0.893691608 0.894440857 0.896787164 0.911214848 0.912790351 0.918068767 0.925272401 0.954137584 0.968654579 0.993744714 1.009455381 1.356478514 1.446088208</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64449967" y3="-1.42438998" z3="3.82796483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41139558" y3="-1.01744332" z3="4.82662518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29147273" y3="-1.82817499" z3="3.39837319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3571429" y3="-2.25202451" z3="3.98397113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2488347" y3="-0.34560561" z3="2.93026509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35358822" y3="-0.74370333" z3="1.9015218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.53750075" y3="0.50196292" z3="2.85912852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61073734" y3="0.17966699" z3="3.40105829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35429573" y3="-0.6349482" z3="3.35583088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93814807" y3="0.96805102" z3="2.69737455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62475452" y3="0.71669052" z3="4.83044058">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68782573" y3="-0.96648821" z3="8.35897316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a17" x3="-3.02460004" y3="-0.46452572" z3="9.29150281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36702677" y3="-1.69584634" z3="8.66460209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98264451" y3="-2.71058974" z3="7.58596398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.05887732" y3="-2.22885472" z3="6.59824771">
                           <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="0.4077258" y3="-3.33451196" z3="7.74547402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50637858" y3="-4.17069017" z3="7.02779877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50303093" y3="-3.7820998" z3="8.75449428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5600383" y3="-2.35531108" z3="7.51187201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55874745" y3="-1.53822935" z3="8.25445458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54033389" y3="-2.86271246" z3="7.57728103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.47747124" y3="-1.89043522" z3="6.51255317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46065921" y3="-1.41262726" z3="5.56919187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61544782" y3="0.03194579" z3="7.23506497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92806545" y3="0.87602021" z3="7.37712685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35682713" y3="1.71123316" z3="8.47185711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35788187" y3="1.12853629" z3="9.41244025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3780832" y3="2.10650946" z3="8.31887419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67912717" y3="2.57236747" z3="8.60763611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90147215" y3="0.85431091" z3="7.29120297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6329111" y3="0.04081786" z3="7.1211319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8863018" y3="1.47496345" z3="6.37849642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50427107" y3="0.25145716" z3="7.4634496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29093032" y3="-0.42602469" z3="6.61529603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46171119" y3="-0.36480088" z3="8.38090532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42887747" y3="1.34186025" z3="7.52240209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45603234" y3="2.28848162" z3="6.7264076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98604948" y3="1.49367716" z3="8.54058294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6445,-1.4244,3.828;-.4114,-1.0174,4.8266;.2915,-1.8282,3.3984;-1.3571,-2.252,3.984;-1.2488,-.3456,2.9303;-1.3536,-.7437,1.9015;-.5375,.502,2.8591;-2.6107,.1797,3.4011;-3.3543,-.6349,3.3558;-2.9381,.9681,2.6974;-2.6248,.7167,4.8304;-3.4428,1.4537,4.969;-1.6944,1.2701,5.059;-2.8886,-.3515,5.9006;-2.6878,-.9665,8.359;-3.4557,-1.7201,8.106;-3.0246,-.4645,9.2915;-1.367,-1.6958,8.6646;-1.4391,-2.2215,9.64;-.5692,-.9368,8.7794;-.9826,-2.7106,7.586;-1.0589,-2.2289,6.5982;-1.7429,-3.512,7.576;.4077,-3.3345,7.7455;.5064,-4.1707,7.0278;.503,-3.7821,8.7545;1.56,-2.3553,7.5119;1.5587,-1.5382,8.2545;2.5403,-2.8627,7.5773;1.4775,-1.8904,6.5126;-3.4607,-1.4126,5.5692;-2.6154,.0319,7.2351;-1.9281,.876,7.3771;-7.3568,1.7112,8.4719;-7.3579,1.1285,9.4124;-8.3781,2.1065,8.3189;-6.6791,2.5724,8.6076;-6.9015,.8543,7.2912;-7.6329,.0408,7.1211;-6.8863,1.475,6.3785;-5.5043,.2515,7.4634;-5.2909,-.426,6.6153;-5.4617,-.3648,8.3809;-4.4289,1.3419,7.5224;-4.456,2.2885,6.7264;-3.986,1.4937,8.5406;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724593642977</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">0.002142961651 0.000373877869 0.032305357658 0.008509110860</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">-0.035665109 0.000042972 0.000137007 0.000200393 0.000954157 0.001139948 0.001645312 0.002144101 0.002412485 0.002990259 0.003533893 0.005129269 0.005562887 0.006612355 0.007798979 0.008480402 0.009132568 0.009970689 0.011448531 0.011519459 0.013269269 0.014838293 0.016730157 0.019107266 0.019925291 0.021912175 0.023606237 0.025694837 0.030259116 0.033267294 0.034079603 0.036282235 0.039631233 0.042952206 0.046740733 0.047545853 0.049552094 0.051467016 0.052704993 0.053032657 0.053526698 0.054577347 0.054913369 0.057303688 0.058755549 0.060036426 0.064966110 0.070413544 0.071681380 0.073556440 0.074943668 0.075742410 0.077067596 0.081068806 0.083301240 0.084437085 0.091040866 0.096287061 0.097280047 0.099326982 0.102187717 0.103646445 0.108760302 0.111285837 0.112305308 0.115067207 0.116415697 0.119316116 0.131681707 0.134181432 0.135231341 0.140124204 0.148301731 0.159427410 0.163340903 0.174462570 0.175875472 0.177933791 0.180370004 0.194174580 0.200068787 0.203862293 0.211814949 0.215567884 0.219851971 0.231661160 0.246780404 0.256021144 0.259341032 0.286521742 0.306377311 0.323716176 0.365943119 0.379320720 0.430086237 0.486116894 0.496821959 0.538745411 0.590743376 0.629586155 0.643426863 0.676738193 0.709491501 0.737525801 0.758770567 0.765689275 0.779853308 0.781428954 0.786602197 0.794993003 0.807865659 0.808982565 0.816704956 0.824638415 0.840817734 0.843238608 0.852826374 0.863028027 0.870588888 0.893711117 0.894478963 0.896789882 0.911230404 0.913262994 0.918069878 0.925397424 0.954201541 0.968678061 0.993809714 1.009614048 1.356487985 1.446087892</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64936822" y3="-1.42496665" z3="3.83237001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4164862" y3="-1.01997656" z3="4.83260934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28613036" y3="-1.83034946" z3="3.40273251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36387988" y3="-2.25041384" z3="3.98649233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25013376" y3="-0.34280103" z3="2.9363732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35635418" y3="-0.73849815" z3="1.90687693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.53640342" y3="0.50258841" z3="2.86630484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.6102608" y3="0.18601681" z3="3.40835731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3554539" y3="-0.62779949" z3="3.36223163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93607835" y3="0.97579197" z3="2.7053346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6224737" y3="0.72115451" z3="4.83852909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43984427" y3="1.45862649" z3="4.97968666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69118577" y3="1.27323541" z3="5.06710589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88634794" y3="-0.34798533" z3="5.90744396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68428681" y3="-0.96497777" z3="8.36567741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45353907" y3="-1.71767682" z3="8.11485049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01764844" y3="-0.46307243" z3="9.29934186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36304089" y3="-1.69553106" z3="8.66640941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4296722" y3="-2.21758741" z3="9.64463607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56313006" y3="-0.93733" z3="8.77367688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98514681" y3="-2.71323043" z3="7.59059902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07221485" y3="-2.23741419" z3="6.59905107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74355192" y3="-3.5179795" z3="7.59195671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40668772" y3="-3.33353362" z3="7.7429653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50021212" y3="-4.17693879" z3="7.03264829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51237922" y3="-3.77226452" z3="8.75581971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55612846" y3="-2.35723695" z3="7.49123132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.56064601" y3="-1.53307363" z3="8.22570685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53718169" y3="-2.86371786" z3="7.55010109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46785968" y3="-1.90425205" z3="6.48715631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45853168" y3="-1.40880409" z3="5.57545226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61411472" y3="0.03476073" z3="7.24246053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92632473" y3="0.87839472" z3="7.38487356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36336155" y3="1.7137863" z3="8.45217228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3718176" y3="1.13936381" z3="9.3983083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38410165" y3="2.10680791" z3="8.28656883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68796126" y3="2.57687801" z3="8.58573622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89670037" y3="0.84724883" z3="7.2825444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62595998" y3="0.0321777" z3="7.11218071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87380874" y3="1.46076807" z3="6.36503621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50061981" y3="0.24642263" z3="7.47085315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28127486" y3="-0.43598559" z3="6.62856935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46471311" y3="-0.36411579" z3="8.39236212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42576958" y3="1.3378285" z3="7.53072485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45473615" y3="2.28575686" z3="6.73589482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98489685" y3="1.49036158" z3="8.54987455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6494,-1.425,3.8324;-.4165,-1.02,4.8326;.2861,-1.8303,3.4027;-1.3639,-2.2504,3.9865;-1.2501,-.3428,2.9364;-1.3564,-.7385,1.9069;-.5364,.5026,2.8663;-2.6103,.186,3.4084;-3.3555,-.6278,3.3622;-2.9361,.9758,2.7053;-2.6225,.7212,4.8385;-3.4398,1.4586,4.9797;-1.6912,1.2732,5.0671;-2.8863,-.348,5.9074;-2.6843,-.965,8.3657;-3.4535,-1.7177,8.1149;-3.0176,-.4631,9.2993;-1.363,-1.6955,8.6664;-1.4297,-2.2176,9.6446;-.5631,-.9373,8.7737;-.9851,-2.7132,7.5906;-1.0722,-2.2374,6.5991;-1.7436,-3.518,7.592;.4067,-3.3335,7.743;.5002,-4.1769,7.0326;.5124,-3.7723,8.7558;1.5561,-2.3572,7.4912;1.5606,-1.5331,8.2257;2.5372,-2.8637,7.5501;1.4679,-1.9043,6.4872;-3.4585,-1.4088,5.5755;-2.6141,.0348,7.2425;-1.9263,.8784,7.3849;-7.3634,1.7138,8.4522;-7.3718,1.1394,9.3983;-8.3841,2.1068,8.2866;-6.688,2.5769,8.5857;-6.8967,.8472,7.2825;-7.626,.0322,7.1122;-6.8738,1.4608,6.365;-5.5006,.2464,7.4709;-5.2813,-.436,6.6286;-5.4647,-.3641,8.3924;-4.4258,1.3378,7.5307;-4.4547,2.2858,6.7359;-3.9849,1.4904,8.5499;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724599828297</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">0.000897024282 0.000185134175 0.044382784108 0.008497494661</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">-0.035664143 -0.000149153 0.000159466 0.000208287 0.000974795 0.001138870 0.001668323 0.002144901 0.002418946 0.002990079 0.003534956 0.005129522 0.005557985 0.006612123 0.007798844 0.008479602 0.009132476 0.009967358 0.011460507 0.011530086 0.013275493 0.014837978 0.016731000 0.019125080 0.019926154 0.021921551 0.023607083 0.025698268 0.030291095 0.033271603 0.034079661 0.036282994 0.039631978 0.042952534 0.046740875 0.047547895 0.049552994 0.051466707 0.052705320 0.053032115 0.053530742 0.054576878 0.054913591 0.057306406 0.058755226 0.060032999 0.064960298 0.070415067 0.071682806 0.073556450 0.074943710 0.075742155 0.077065861 0.081069844 0.083300715 0.084436542 0.091040889 0.096292219 0.097285835 0.099333990 0.102184661 0.103668463 0.108760597 0.111288134 0.112307660 0.115091896 0.116432110 0.119310055 0.131681982 0.134184365 0.135240392 0.140126386 0.148323680 0.159438009 0.163344909 0.174468378 0.175921386 0.177933624 0.180372631 0.194183221 0.200068344 0.203865158 0.211808296 0.215569427 0.219857536 0.231653471 0.246776824 0.256012958 0.259341824 0.286490459 0.306375004 0.323711120 0.365942682 0.379331339 0.430087728 0.486129992 0.496822678 0.538748601 0.590743009 0.629587139 0.643426885 0.676741657 0.709494665 0.737527095 0.758770995 0.765688168 0.779853293 0.781432097 0.786602329 0.794993503 0.807865863 0.808993221 0.816705341 0.824638286 0.840817465 0.843240397 0.852847729 0.863078410 0.870588817 0.893722214 0.894490761 0.896789686 0.911246909 0.913350813 0.918071858 0.925435889 0.954210022 0.968679870 0.993821767 1.009628995 1.356488621 1.446088038</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64925297" y3="-1.43068648" z3="3.83589244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42066048" y3="-1.03268398" z3="4.83894258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28818586" y3="-1.83380018" z3="3.40851483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36483328" y3="-2.25714649" z3="3.98167098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24473938" y3="-0.34335378" z3="2.94364112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35029704" y3="-0.73477071" z3="1.91292832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52830374" y3="0.50046093" z3="2.8781291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.6037071" y3="0.18818956" z3="3.41462846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3512331" y3="-0.62299489" z3="3.36755359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92645216" y3="0.97950926" z3="2.7121186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61533995" y3="0.72286707" z3="4.84452469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43112648" y3="1.4621605" z3="4.98505838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.683075" y3="1.27281476" z3="5.07359319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88189324" y3="-0.34582298" z3="5.9130141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68311476" y3="-0.96154113" z3="8.37229522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45251976" y3="-1.71436594" z3="8.12260052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0158298" y3="-0.45917438" z3="9.30574424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36153411" y3="-1.69228742" z3="8.67142525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42448794" y3="-2.20914875" z3="9.65235843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56032016" y3="-0.93461228" z3="8.77083145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99108108" y3="-2.7176276" z3="7.59818341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08645457" y3="-2.24941897" z3="6.60492949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74833381" y3="-3.52255258" z3="7.61153089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40444233" y3="-3.33296733" z3="7.74143963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49175075" y3="-4.18480044" z3="7.04074754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52145375" y3="-3.75730306" z3="8.75854626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54756369" y3="-2.35508268" z3="7.46278214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55228699" y3="-1.51705408" z3="8.18132407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53182592" y3="-2.85401684" z3="7.525988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.4475574" y3="-1.91940352" z3="6.45216128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45228345" y3="-1.40711232" z3="5.57977384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61369407" y3="0.03788705" z3="7.24871425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92671337" y3="0.88217613" z3="7.39193884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36777036" y3="1.70789909" z3="8.44752416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37955553" y3="1.12985279" z3="9.39062485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38822503" y3="2.09998216" z3="8.2797154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69372136" y3="2.5710232" z3="8.58738437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89590354" y3="0.84684813" z3="7.2768992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62379977" y3="0.03156436" z3="7.10094499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87005573" y3="1.46354888" z3="6.36228478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50025534" y3="0.24686551" z3="7.46837299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27816701" y3="-0.43503892" z3="6.62631252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46712928" y3="-0.36447738" z3="8.38937003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42553048" y3="1.33835321" z3="7.5326784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45258475" y3="2.28716756" z3="6.73856852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98905651" y3="1.49053118" z3="8.55368293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6493,-1.4307,3.8359;-.4207,-1.0327,4.8389;.2882,-1.8338,3.4085;-1.3648,-2.2571,3.9817;-1.2447,-.3434,2.9436;-1.3503,-.7348,1.9129;-.5283,.5005,2.8781;-2.6037,.1882,3.4146;-3.3512,-.623,3.3676;-2.9265,.9795,2.7121;-2.6153,.7229,4.8445;-3.4311,1.4622,4.9851;-1.6831,1.2728,5.0736;-2.8819,-.3458,5.913;-2.6831,-.9615,8.3723;-3.4525,-1.7144,8.1226;-3.0158,-.4592,9.3057;-1.3615,-1.6923,8.6714;-1.4245,-2.2091,9.6524;-.5603,-.9346,8.7708;-.9911,-2.7176,7.5982;-1.0865,-2.2494,6.6049;-1.7483,-3.5226,7.6115;.4044,-3.333,7.7414;.4918,-4.1848,7.0407;.5215,-3.7573,8.7585;1.5476,-2.3551,7.4628;1.5523,-1.5171,8.1813;2.5318,-2.854,7.526;1.4476,-1.9194,6.4522;-3.4523,-1.4071,5.5798;-2.6137,.0379,7.2487;-1.9267,.8822,7.3919;-7.3678,1.7079,8.4475;-7.3796,1.1299,9.3906;-8.3882,2.1,8.2797;-6.6937,2.571,8.5874;-6.8959,.8468,7.2769;-7.6238,.0316,7.1009;-6.8701,1.4635,6.3623;-5.5003,.2469,7.4684;-5.2782,-.435,6.6263;-5.4671,-.3645,8.3894;-4.4255,1.3384,7.5327;-4.4526,2.2872,6.7386;-3.9891,1.4905,8.5537;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724599901409</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">0.000839770618 0.000225398433 0.038462941950 0.008533363213</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">-0.035564071 -0.000122129 0.000077870 0.000209144 0.000981455 0.001134572 0.001718485 0.002136686 0.002428721 0.002983439 0.003521850 0.005129453 0.005522331 0.006627583 0.007800524 0.008477976 0.009131953 0.009974432 0.011417370 0.011537244 0.013310639 0.014837876 0.016731735 0.019097803 0.019927817 0.021913782 0.023608231 0.025705309 0.030336403 0.033275933 0.034080357 0.036289731 0.039640450 0.042953130 0.046741737 0.047550618 0.049555715 0.051466274 0.052707624 0.053034955 0.053531314 0.054578662 0.054915508 0.057306636 0.058772414 0.060042853 0.064977454 0.070416507 0.071686441 0.073554788 0.074953744 0.075743899 0.077065619 0.081149835 0.083295311 0.084456411 0.091043194 0.096309654 0.097299548 0.099346084 0.102175448 0.103698246 0.108760711 0.111288812 0.112320686 0.115146303 0.116472343 0.119295505 0.131684559 0.134187567 0.135249579 0.140131744 0.148387565 0.159447418 0.163348287 0.174474682 0.175959781 0.177940710 0.180380059 0.194176157 0.200077812 0.203883256 0.211782665 0.215575992 0.219866261 0.231651864 0.246786844 0.256003617 0.259347850 0.286453882 0.306369976 0.323699696 0.365950173 0.379334265 0.430089534 0.486133204 0.496822452 0.538747421 0.590741841 0.629592035 0.643428750 0.676747199 0.709496021 0.737529186 0.758771015 0.765684825 0.779858956 0.781457026 0.786602879 0.794995882 0.807869605 0.809019037 0.816707522 0.824628174 0.840829821 0.843262960 0.852839816 0.863109506 0.870585064 0.893740294 0.894551473 0.896799843 0.911300060 0.913424940 0.918088996 0.925430924 0.954257590 0.968679773 0.993859520 1.009625751 1.356489852 1.446088216</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64687201" y3="-1.43043179" z3="3.84856467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42348827" y3="-1.03134432" z3="4.85357738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29225397" y3="-1.83410449" z3="3.4256812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36310604" y3="-2.25641649" z3="3.99106005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23780371" y3="-0.34206386" z3="2.95294521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33848693" y3="-0.73359048" z3="1.92082974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52009807" y3="0.50033263" z3="2.89120726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59859144" y3="0.19099913" z3="3.41862178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34637644" y3="-0.62005878" z3="3.36871815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91822979" y3="0.98219448" z3="2.71446418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61552305" y3="0.72607804" z3="4.84894862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43330755" y3="1.46335655" z3="4.98841526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68493174" y3="1.27810624" z3="5.08038241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88230244" y3="-0.34279631" z3="5.91698022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68141283" y3="-0.95953292" z3="8.37614625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45235095" y3="-1.71173532" z3="8.12930353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01017765" y3="-0.4570003" z3="9.31089716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35910307" y3="-1.69061531" z3="8.6702304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41532105" y3="-2.20183303" z3="9.65477183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55595853" y3="-0.933792" z3="8.75986242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99641757" y3="-2.72146956" z3="7.60158376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10517299" y3="-2.2601543" z3="6.6054919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75014655" y3="-3.53046885" z3="7.62863391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40182621" y3="-3.33173209" z3="7.7379917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4838668" y3="-4.1926244" z3="7.04719595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53255906" y3="-3.74524604" z3="8.75893296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54017619" y3="-2.3560146" z3="7.43576247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55100838" y3="-1.50774448" z3="8.14286113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52555291" y3="-2.85372663" z3="7.49426917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43272163" y3="-1.93632778" z3="6.41861363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45246915" y3="-1.40410214" z3="5.58369368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61508897" y3="0.04087424" z3="7.25315792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92776482" y3="0.88478347" z3="7.39632356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37258234" y3="1.70922132" z3="8.43707577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39014229" y3="1.13562619" z3="9.38362452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39168279" y3="2.10136336" z3="8.2615504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69904009" y3="2.57274633" z3="8.5762397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89416763" y3="0.84233976" z3="7.27281785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62075569" y3="0.02604585" z3="7.09681095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.86358035" y3="1.454834" z3="6.3548345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49936994" y3="0.24342704" z3="7.47387643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27391126" y3="-0.44189506" z3="6.63561676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47043451" y3="-0.36389849" z3="8.39785583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42464545" y3="1.33531193" z3="7.53775399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45323789" y3="2.28488915" z3="6.74416693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9898821" y3="1.48864632" z3="8.55954514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6469,-1.4304,3.8486;-.4235,-1.0313,4.8536;.2923,-1.8341,3.4257;-1.3631,-2.2564,3.9911;-1.2378,-.3421,2.9529;-1.3385,-.7336,1.9208;-.5201,.5003,2.8912;-2.5986,.191,3.4186;-3.3464,-.6201,3.3687;-2.9182,.9822,2.7145;-2.6155,.7261,4.8489;-3.4333,1.4634,4.9884;-1.6849,1.2781,5.0804;-2.8823,-.3428,5.917;-2.6814,-.9595,8.3761;-3.4524,-1.7117,8.1293;-3.0102,-.457,9.3109;-1.3591,-1.6906,8.6702;-1.4153,-2.2018,9.6548;-.556,-.9338,8.7599;-.9964,-2.7215,7.6016;-1.1052,-2.2602,6.6055;-1.7501,-3.5305,7.6286;.4018,-3.3317,7.738;.4839,-4.1926,7.0472;.5326,-3.7452,8.7589;1.5402,-2.356,7.4358;1.551,-1.5077,8.1429;2.5256,-2.8537,7.4943;1.4327,-1.9363,6.4186;-3.4525,-1.4041,5.5837;-2.6151,.0409,7.2532;-1.9278,.8848,7.3963;-7.3726,1.7092,8.4371;-7.3901,1.1356,9.3836;-8.3917,2.1014,8.2616;-6.699,2.5727,8.5762;-6.8942,.8423,7.2728;-7.6208,.026,7.0968;-6.8636,1.4548,6.3548;-5.4994,.2434,7.4739;-5.2739,-.4419,6.6356;-5.4704,-.3639,8.3979;-4.4246,1.3353,7.5378;-4.4532,2.2849,6.7442;-3.9899,1.4886,8.5595;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724596655619</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">0.000985146167 0.000268135123 0.023387409247 0.008522457296</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">-0.035517387 -0.000378698 0.000048047 0.000181157 0.000993649 0.001137933 0.001793566 0.002138677 0.002427992 0.002969459 0.003512156 0.005131398 0.005471077 0.006642563 0.007797196 0.008468428 0.009141879 0.009966313 0.011411048 0.011546022 0.013319988 0.014843772 0.016731253 0.019113695 0.019936743 0.021927567 0.023615013 0.025727943 0.030433884 0.033290772 0.034081533 0.036298847 0.039652764 0.042954535 0.046744903 0.047549124 0.049558497 0.051466448 0.052708160 0.053051018 0.053535517 0.054582649 0.054922266 0.057306033 0.058796059 0.060042667 0.064981465 0.070409556 0.071695221 0.073553566 0.074957996 0.075744449 0.077058795 0.081233576 0.083298207 0.084455305 0.091047492 0.096305892 0.097301685 0.099344946 0.102163881 0.103761376 0.108758943 0.111290429 0.112334522 0.115209188 0.116496199 0.119247429 0.131684471 0.134188043 0.135253299 0.140135269 0.148440655 0.159451919 0.163356981 0.174482789 0.175983079 0.177946552 0.180383547 0.194214831 0.200071484 0.203887572 0.211787793 0.215582239 0.219880868 0.231683240 0.246783718 0.255996544 0.259354036 0.286441327 0.306376861 0.323737886 0.365947685 0.379334142 0.430107559 0.486135926 0.496822305 0.538744088 0.590746262 0.629595445 0.643437361 0.676755114 0.709502559 0.737530677 0.758771090 0.765687184 0.779872403 0.781479725 0.786603291 0.795007366 0.807872534 0.809022677 0.816709469 0.824619900 0.840836860 0.843293080 0.852852037 0.863128280 0.870587530 0.893743622 0.894618445 0.896803598 0.911330832 0.913508375 0.918117415 0.925442414 0.954252641 0.968681826 0.993882569 1.009656187 1.356491886 1.446088490</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63211018" y3="-1.41642059" z3="3.85741163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41707703" y3="-1.0144341" z3="4.86194532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31381085" y3="-1.81071708" z3="3.44013312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34044462" y3="-2.24990852" z3="3.99792368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23010844" y3="-0.33652998" z3="2.95813004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32612417" y3="-0.73066725" z3="1.92813242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52046107" y3="0.51333065" z3="2.89518627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59666474" y3="0.1846034" z3="3.41867099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33631036" y3="-0.63421327" z3="3.37079698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92277357" y3="0.96992516" z3="2.7108152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62123581" y3="0.72498676" z3="4.8460415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4457079" y3="1.45586235" z3="4.97980456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69625847" y3="1.28594762" z3="5.07720839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88206905" y3="-0.34201501" z3="5.91738231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67570376" y3="-0.95000868" z3="8.37886942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4489885" y3="-1.70206059" z3="8.13924507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99912211" y3="-0.44310087" z3="9.3129265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35317325" y3="-1.68295205" z3="8.66853788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40402156" y3="-2.18841161" z3="9.65610538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54779935" y3="-0.92742419" z3="8.74744437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00235941" y3="-2.72148579" z3="7.60201261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.11056329" y3="-2.2646483" z3="6.60474566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76300881" y3="-3.52246231" z3="7.63553039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39223096" y3="-3.34193729" z3="7.73174724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46614238" y3="-4.20265426" z3="7.04028414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52122837" y3="-3.75450278" z3="8.7517067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53491717" y3="-2.37303801" z3="7.42642272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54975327" y3="-1.52518647" z3="8.13287433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51816834" y3="-2.87464424" z3="7.48544601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.42506077" y3="-1.95104094" z3="6.41143753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44910531" y3="-1.40619897" z3="5.58723971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61334968" y3="0.04595385" z3="7.25165425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92958005" y3="0.89336234" z3="7.39131103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3734998" y3="1.7085773" z3="8.43633513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38560097" y3="1.14132761" z3="9.38606944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39454494" y3="2.09602845" z3="8.26143454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70192053" y3="2.57518971" z3="8.56708109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89704894" y3="0.83508205" z3="7.27658361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.622169" y3="0.01563289" z3="7.10855399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87128737" y3="1.44174601" z3="6.35522261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50014777" y3="0.24141572" z3="7.47782302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27370695" y3="-0.44836445" z3="6.64305899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4675918" y3="-0.3606342" z3="8.4051843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42933229" y3="1.33765413" z3="7.53458269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46260751" y3="2.2832077" z3="6.73657524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99170256" y3="1.49628431" z3="8.55426026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6321,-1.4164,3.8574;-.4171,-1.0144,4.8619;.3138,-1.8107,3.4401;-1.3404,-2.2499,3.9979;-1.2301,-.3365,2.9581;-1.3261,-.7307,1.9281;-.5205,.5133,2.8952;-2.5967,.1846,3.4187;-3.3363,-.6342,3.3708;-2.9228,.9699,2.7108;-2.6212,.725,4.846;-3.4457,1.4559,4.9798;-1.6963,1.2859,5.0772;-2.8821,-.342,5.9174;-2.6757,-.95,8.3789;-3.449,-1.7021,8.1392;-2.9991,-.4431,9.3129;-1.3532,-1.683,8.6685;-1.404,-2.1884,9.6561;-.5478,-.9274,8.7474;-1.0024,-2.7215,7.602;-1.1106,-2.2646,6.6047;-1.763,-3.5225,7.6355;.3922,-3.3419,7.7317;.4661,-4.2027,7.0403;.5212,-3.7545,8.7517;1.5349,-2.373,7.4264;1.5498,-1.5252,8.1329;2.5182,-2.8746,7.4854;1.4251,-1.951,6.4114;-3.4491,-1.4062,5.5872;-2.6133,.046,7.2517;-1.9296,.8934,7.3913;-7.3735,1.7086,8.4363;-7.3856,1.1413,9.3861;-8.3945,2.096,8.2614;-6.7019,2.5752,8.5671;-6.897,.8351,7.2766;-7.6222,.0156,7.1086;-6.8713,1.4417,6.3552;-5.5001,.2414,7.4778;-5.2737,-.4484,6.6431;-5.4676,-.3606,8.4052;-4.4293,1.3377,7.5346;-4.4626,2.2832,6.7366;-3.9917,1.4963,8.5543;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724594163697</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">0.000740024486 0.000247124993 0.023411591018 0.008522969017</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">-0.035519018 -0.000181443 0.000057443 0.000177143 0.000991022 0.001141779 0.001811659 0.002151188 0.002425805 0.002971389 0.003512435 0.005130907 0.005466172 0.006663660 0.007797396 0.008472211 0.009144205 0.009966787 0.011425453 0.011562024 0.013348129 0.014859294 0.016732064 0.019134507 0.019942913 0.021931908 0.023628806 0.025740870 0.030480127 0.033295892 0.034083370 0.036305645 0.039658852 0.042954227 0.046754768 0.047550356 0.049560720 0.051467643 0.052709100 0.053088362 0.053545370 0.054585002 0.054924644 0.057306174 0.058819520 0.060045121 0.064998744 0.070408349 0.071709017 0.073556370 0.074970138 0.075743586 0.077057635 0.081325283 0.083303466 0.084469406 0.091052523 0.096309577 0.097306146 0.099353123 0.102160122 0.103824898 0.108758059 0.111293128 0.112345052 0.115285737 0.116547136 0.119253634 0.131687166 0.134189093 0.135263316 0.140138748 0.148538033 0.159461542 0.163358872 0.174495765 0.175985939 0.177959757 0.180392182 0.194227744 0.200069134 0.203888390 0.211803519 0.215582825 0.219893319 0.231757403 0.246757646 0.256003749 0.259365169 0.286439948 0.306378719 0.323752047 0.365983535 0.379343053 0.430134918 0.486149304 0.496824843 0.538764035 0.590764646 0.629601266 0.643456485 0.676755738 0.709509575 0.737534332 0.758770793 0.765700283 0.779871879 0.781516759 0.786603132 0.795082287 0.807883428 0.809036095 0.816721488 0.824619852 0.840837496 0.843356611 0.852937735 0.863128238 0.870588392 0.893746793 0.894705092 0.896808756 0.911366885 0.913539886 0.918166828 0.925444276 0.954265952 0.968683993 0.993924786 1.009655620 1.356494628 1.446102340</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61898127" y3="-1.40253088" z3="3.8660904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41227662" y3="-0.99102251" z3="4.86972833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.33166673" y3="-1.79037076" z3="3.45399435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31958129" y3="-2.24218649" z3="4.00844409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22535012" y3="-0.3335404" z3="2.95733739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31141308" y3="-0.73634965" z3="1.92778754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52377693" y3="0.52242452" z3="2.89325147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59911173" y3="0.17676919" z3="3.41042333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3315298" y3="-0.64822543" z3="3.36320837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92971924" y3="0.95616621" z3="2.69821186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63371082" y3="0.72299619" z3="4.83628697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46582628" y3="1.44621214" z3="4.96545192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71515279" y3="1.2951436" z3="5.06809414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88620884" y3="-0.34246289" z3="5.91133041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67466216" y3="-0.94435267" z3="8.37357724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45068153" y3="-1.6955053" z3="8.13861015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99341808" y3="-0.43420275" z3="9.30797781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35305078" y3="-1.67991346" z3="8.66089806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40367983" y3="-2.18396888" z3="9.64928615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54567719" y3="-0.92661881" z3="8.73825941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00477875" y3="-2.720088" z3="7.59639636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10961588" y3="-2.26197912" z3="6.59848669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76842116" y3="-3.51916109" z3="7.62796509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38524627" y3="-3.34784462" z3="7.73248357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45837667" y3="-4.20555496" z3="7.03692368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50902122" y3="-3.76789146" z3="8.75109271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53595483" y3="-2.38460762" z3="7.4384759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55719591" y3="-1.54392983" z3="8.15390908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51534794" y3="-2.89495538" z3="7.49177331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43326796" y3="-1.95450724" z3="6.42556306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44969257" y3="-1.40966627" z3="5.58553656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6149496" y3="0.04933037" z3="7.24418553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93172908" y3="0.89765679" z3="7.38065369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36951326" y3="1.7079718" z3="8.4470805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37487334" y3="1.14242277" z3="9.39833934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39212605" y3="2.0939045" z3="8.27855992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69821534" y3="2.57544489" z3="8.57220102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.8991529" y3="0.83367518" z3="7.28548852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62444629" y3="0.01345554" z3="7.1228263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87946604" y3="1.43889911" z3="6.36269197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5003071" y3="0.24198132" z3="7.47844123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27810621" y3="-0.44635123" z3="6.6421758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46170277" y3="-0.36015508" z3="8.40501809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43070578" y3="1.33942136" z3="7.52860653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46797126" y3="2.28273389" z3="6.72826418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99046455" y3="1.50178959" z3="8.54650021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.619,-1.4025,3.8661;-.4123,-.991,4.8697;.3317,-1.7904,3.454;-1.3196,-2.2422,4.0084;-1.2254,-.3335,2.9573;-1.3114,-.7363,1.9278;-.5238,.5224,2.8933;-2.5991,.1768,3.4104;-3.3315,-.6482,3.3632;-2.9297,.9562,2.6982;-2.6337,.723,4.8363;-3.4658,1.4462,4.9655;-1.7152,1.2951,5.0681;-2.8862,-.3425,5.9113;-2.6747,-.9444,8.3736;-3.4507,-1.6955,8.1386;-2.9934,-.4342,9.308;-1.3531,-1.6799,8.6609;-1.4037,-2.184,9.6493;-.5457,-.9266,8.7383;-1.0048,-2.7201,7.5964;-1.1096,-2.262,6.5985;-1.7684,-3.5192,7.628;.3852,-3.3478,7.7325;.4584,-4.2056,7.0369;.509,-3.7679,8.7511;1.536,-2.3846,7.4385;1.5572,-1.5439,8.1539;2.5153,-2.895,7.4918;1.4333,-1.9545,6.4256;-3.4497,-1.4097,5.5855;-2.6149,.0493,7.2442;-1.9317,.8977,7.3807;-7.3695,1.708,8.4471;-7.3749,1.1424,9.3983;-8.3921,2.0939,8.2786;-6.6982,2.5754,8.5722;-6.8992,.8337,7.2855;-7.6244,.0135,7.1228;-6.8795,1.4389,6.3627;-5.5003,.242,7.4784;-5.2781,-.4464,6.6422;-5.4617,-.3602,8.405;-4.4307,1.3394,7.5286;-4.468,2.2827,6.7283;-3.9905,1.5018,8.5465;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724593436293</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">0.001043285427 0.000264616004 0.031035550233 0.008506563631</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">-0.035516622 -0.000222314 0.000067748 0.000184093 0.000993439 0.001147103 0.001817026 0.002161186 0.002422331 0.002982475 0.003511538 0.005131161 0.005460734 0.006694262 0.007797931 0.008468809 0.009157844 0.009969333 0.011435118 0.011578153 0.013363816 0.014865376 0.016730752 0.019136740 0.019947072 0.021936191 0.023643607 0.025753627 0.030503155 0.033295933 0.034084203 0.036309955 0.039667012 0.042953194 0.046764383 0.047564975 0.049562577 0.051467703 0.052710183 0.053121219 0.053546824 0.054588401 0.054926996 0.057319874 0.058833478 0.060045011 0.065015733 0.070409513 0.071725175 0.073567134 0.074983404 0.075743465 0.077060375 0.081357498 0.083309698 0.084483069 0.091055437 0.096310686 0.097319765 0.099352881 0.102159906 0.103892540 0.108756685 0.111303246 0.112356586 0.115349839 0.116587076 0.119261677 0.131687237 0.134188896 0.135276649 0.140138952 0.148609304 0.159467919 0.163361105 0.174507133 0.175988283 0.177963299 0.180398081 0.194242075 0.200065485 0.203888465 0.211816045 0.215582402 0.219936998 0.231775260 0.246742396 0.256012511 0.259407281 0.286466222 0.306386742 0.323773839 0.366008276 0.379345237 0.430196330 0.486183599 0.496825530 0.538790374 0.590773923 0.629606372 0.643512092 0.676761858 0.709510244 0.737535427 0.758772892 0.765700284 0.779874255 0.781530274 0.786603911 0.795119434 0.807888418 0.809037132 0.816725904 0.824624038 0.840837198 0.843412325 0.852998223 0.863129057 0.870588237 0.893747535 0.894792829 0.896851672 0.911370716 0.913653188 0.918193834 0.925461463 0.954268214 0.968684597 0.993929130 1.009668392 1.356494837 1.446104836</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61436526" y3="-1.40046658" z3="3.86433471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40827972" y3="-0.98692319" z3="4.86626089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.33753223" y3="-1.7873139" z3="3.45405046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31298698" y3="-2.24100865" z3="4.00989827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22190122" y3="-0.33606108" z3="2.95274957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30849203" y3="-0.73960703" z3="1.92568697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.5229962" y3="0.52192293" z3="2.88555962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59709627" y3="0.17089133" z3="3.40349636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32600953" y3="-0.65787192" z3="3.35729763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93005734" y3="0.94744274" z3="2.68899442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63473274" y3="0.71858381" z3="4.82793124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46672559" y3="1.44164402" z3="4.95445714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71691302" y3="1.28987266" z3="5.06054181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88999179" y3="-0.34580365" z3="5.90326497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67971519" y3="-0.94733224" z3="8.36523064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45222248" y3="-1.69993451" z3="8.12669407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00359171" y3="-0.43913136" z3="9.29801577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35777423" y3="-1.67958094" z3="8.65779434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41163973" y3="-2.18711389" z3="9.64420586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55313459" y3="-0.92376134" z3="8.74111766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00272736" y3="-2.71503941" z3="7.59058969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09691651" y3="-2.25180472" z3="6.59501259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76917184" y3="-3.51076836" z3="7.6113806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3854472" y3="-3.3471046" z3="7.73247378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46273768" y3="-4.19778501" z3="7.0290979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49712365" y3="-3.77671311" z3="8.74770496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54008502" y3="-2.38316409" z3="7.45876674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55634016" y3="-1.55032606" z3="8.18297576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51683938" y3="-2.8965728" z3="7.51710732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44492828" y3="-1.93987853" z3="6.45118805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45485352" y3="-1.41227034" z3="5.57723186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61835919" y3="0.04609708" z3="7.23581736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93427788" y3="0.89374568" z3="7.37186984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36250445" y3="1.70796651" z3="8.46638601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35860494" y3="1.13800596" z3="9.41477061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38661559" y3="2.09505561" z3="8.30959547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68981471" y3="2.57483322" z3="8.58908743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90391153" y3="0.83838842" z3="7.29631621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.6313581" y3="0.01924279" z3="7.13723762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89269342" y3="1.44774666" z3="6.37622667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50368713" y3="0.24472791" z3="7.47419044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28814757" y3="-0.44109174" z3="6.63334092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4573036" y3="-0.36103186" z3="8.39853138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43358643" y3="1.34159212" z3="7.51987941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.47128393" y3="2.28261205" z3="6.71708964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99055912" y3="1.50554561" z3="8.53643762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6144,-1.4005,3.8643;-.4083,-.9869,4.8663;.3375,-1.7873,3.4541;-1.313,-2.241,4.0099;-1.2219,-.3361,2.9527;-1.3085,-.7396,1.9257;-.523,.5219,2.8856;-2.5971,.1709,3.4035;-3.326,-.6579,3.3573;-2.9301,.9474,2.689;-2.6347,.7186,4.8279;-3.4667,1.4416,4.9545;-1.7169,1.2899,5.0605;-2.89,-.3458,5.9033;-2.6797,-.9473,8.3652;-3.4522,-1.6999,8.1267;-3.0036,-.4391,9.298;-1.3578,-1.6796,8.6578;-1.4116,-2.1871,9.6442;-.5531,-.9238,8.7411;-1.0027,-2.715,7.5906;-1.0969,-2.2518,6.595;-1.7692,-3.5108,7.6114;.3854,-3.3471,7.7325;.4627,-4.1978,7.0291;.4971,-3.7767,8.7477;1.5401,-2.3832,7.4588;1.5563,-1.5503,8.183;2.5168,-2.8966,7.5171;1.4449,-1.9399,6.4512;-3.4549,-1.4123,5.5772;-2.6184,.0461,7.2358;-1.9343,.8937,7.3719;-7.3625,1.708,8.4664;-7.3586,1.138,9.4148;-8.3866,2.0951,8.3096;-6.6898,2.5748,8.5891;-6.9039,.8384,7.2963;-7.6314,.0192,7.1372;-6.8927,1.4477,6.3762;-5.5037,.2447,7.4742;-5.2881,-.4411,6.6333;-5.4573,-.361,8.3985;-4.4336,1.3416,7.5199;-4.4713,2.2826,6.7171;-3.9906,1.5055,8.5364;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724593624436</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">0.000869991629 0.000261823187 0.029900213357 0.008522382651</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">-0.035513750 -0.000253452 0.000071589 0.000182477 0.001013999 0.001147064 0.001816868 0.002174480 0.002421035 0.003011540 0.003516190 0.005129999 0.005475499 0.006740130 0.007799666 0.008471512 0.009172891 0.009979605 0.011446747 0.011586053 0.013392622 0.014869935 0.016731078 0.019146142 0.019951073 0.021937629 0.023662269 0.025764343 0.030507290 0.033296903 0.034084500 0.036313538 0.039671821 0.042953821 0.046781105 0.047603725 0.049563050 0.051469632 0.052721002 0.053167044 0.053549794 0.054591419 0.054928354 0.057336624 0.058846837 0.060047941 0.065025606 0.070413371 0.071739442 0.073575346 0.075004204 0.075744203 0.077070222 0.081365129 0.083310855 0.084494558 0.091056370 0.096314978 0.097329168 0.099355110 0.102163559 0.103940288 0.108756608 0.111311778 0.112366299 0.115382160 0.116617460 0.119267794 0.131689175 0.134188845 0.135279040 0.140139506 0.148667522 0.159477869 0.163364333 0.174521701 0.175989841 0.177971031 0.180401625 0.194250027 0.200071860 0.203891281 0.211826580 0.215582055 0.219976470 0.231807299 0.246777312 0.256040537 0.259433186 0.286505681 0.306390128 0.323782628 0.366065049 0.379350843 0.430247474 0.486202771 0.496829482 0.538842496 0.590801832 0.629610901 0.643598043 0.676809020 0.709526851 0.737535487 0.758772817 0.765715763 0.779891806 0.781531496 0.786603642 0.795175327 0.807895099 0.809042170 0.816729819 0.824630605 0.840837383 0.843446745 0.853086988 0.863131829 0.870602271 0.893756868 0.894845353 0.896883542 0.911374810 0.913689834 0.918206091 0.925472373 0.954308121 0.968684928 0.993943938 1.009674330 1.356494350 1.446108428</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62149813" y3="-1.40817393" z3="3.85464054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41109656" y3="-0.99481586" z3="4.85630657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32719787" y3="-1.79912887" z3="3.44115642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32381722" y3="-2.24578841" z3="4.00079512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22725869" y3="-0.34060586" z3="2.94466069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31339777" y3="-0.74568425" z3="1.91583809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.5251446" y3="0.51485131" z3="2.87877031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60018793" y3="0.17168539" z3="3.3973033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33419311" y3="-0.6511382" z3="3.34986669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92850175" y3="0.95170759" z3="2.68530826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.63441055" y3="0.71752214" z3="4.82324786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.46470942" y3="1.44314173" z3="4.95170464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.71449496" y3="1.28734439" z3="5.05623798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89108844" y3="-0.3476388" z3="5.8977395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68529097" y3="-0.95163148" z3="8.35943713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45762868" y3="-1.70464995" z3="8.11697378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01293897" y3="-0.44334355" z3="9.29229481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36419926" y3="-1.68424462" z3="8.6574393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42695251" y3="-2.19735907" z3="9.640487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56085784" y3="-0.92835308" z3="8.75280501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99715075" y3="-2.71370523" z3="7.58808244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08401971" y3="-2.24518789" z3="6.59317483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76109569" y3="-3.51334149" z3="7.59799158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39072735" y3="-3.34211962" z3="7.74036887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47715198" y3="-4.18911764" z3="7.03331031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49536978" y3="-3.77741898" z3="8.75509051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5460172" y3="-2.37360576" z3="7.48135175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55827699" y3="-1.54665566" z3="8.21287597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52523251" y3="-2.88482298" z3="7.53880652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45750305" y3="-1.92359805" z3="6.47563923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45692229" y3="-1.41304585" z3="5.570891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61994446" y3="0.04301945" z3="7.23121779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93325467" y3="0.88839991" z3="7.36878837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35680391" y3="1.70453987" z3="8.48030269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35056075" y3="1.12463937" z3="9.42269771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38088586" y3="2.09495803" z3="8.33115561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6824915" y3="2.56891658" z3="8.61023337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90364568" y3="0.84649454" z3="7.29971353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63320127" y3="0.03068651" z3="7.13459528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89441211" y3="1.46502343" z3="6.38562012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50389453" y3="0.24830972" z3="7.4663365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29415076" y3="-0.42986415" z3="6.61868186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45517973" y3="-0.36561576" z3="8.38451356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43083638" y3="1.34189089" z3="7.51555417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46598955" y3="2.28490166" z3="6.71482422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98933857" y3="1.50307872" z3="8.53305743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6215,-1.4082,3.8546;-.4111,-.9948,4.8563;.3272,-1.7991,3.4412;-1.3238,-2.2458,4.0008;-1.2273,-.3406,2.9447;-1.3134,-.7457,1.9158;-.5251,.5149,2.8788;-2.6002,.1717,3.3973;-3.3342,-.6511,3.3499;-2.9285,.9517,2.6853;-2.6344,.7175,4.8232;-3.4647,1.4431,4.9517;-1.7145,1.2873,5.0562;-2.8911,-.3476,5.8977;-2.6853,-.9516,8.3594;-3.4576,-1.7046,8.117;-3.0129,-.4433,9.2923;-1.3642,-1.6842,8.6574;-1.427,-2.1974,9.6405;-.5609,-.9284,8.7528;-.9972,-2.7137,7.5881;-1.084,-2.2452,6.5932;-1.7611,-3.5133,7.598;.3907,-3.3421,7.7404;.4772,-4.1891,7.0333;.4954,-3.7774,8.7551;1.546,-2.3736,7.4814;1.5583,-1.5467,8.2129;2.5252,-2.8848,7.5388;1.4575,-1.9236,6.4756;-3.4569,-1.413,5.5709;-2.6199,.043,7.2312;-1.9333,.8884,7.3688;-7.3568,1.7045,8.4803;-7.3506,1.1246,9.4227;-8.3809,2.095,8.3312;-6.6825,2.5689,8.6102;-6.9036,.8465,7.2997;-7.6332,.0307,7.1346;-6.8944,1.465,6.3856;-5.5039,.2483,7.4663;-5.2942,-.4299,6.6187;-5.4552,-.3656,8.3845;-4.4308,1.3419,7.5156;-4.466,2.2849,6.7148;-3.9893,1.5031,8.5331;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724594522367</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">0.001261833584 0.000323452776 0.022571246081 0.008511633129</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">-0.035518726 -0.000325536 0.000111638 0.000182003 0.001019542 0.001147237 0.001818323 0.002176703 0.002422701 0.003056740 0.003521457 0.005129907 0.005496577 0.006788701 0.007813313 0.008481625 0.009192406 0.009995694 0.011463510 0.011608890 0.013419172 0.014872314 0.016733489 0.019152866 0.019956164 0.021939396 0.023679299 0.025774268 0.030506940 0.033302630 0.034084726 0.036314026 0.039674105 0.042958688 0.046803197 0.047672655 0.049563425 0.051473713 0.052736794 0.053242120 0.053559594 0.054592548 0.054930136 0.057352448 0.058857095 0.060050446 0.065047223 0.070421404 0.071749108 0.073585684 0.075018421 0.075746288 0.077081665 0.081371671 0.083312695 0.084499796 0.091056666 0.096319942 0.097331880 0.099357177 0.102170999 0.103976254 0.108757198 0.111323441 0.112371904 0.115406674 0.116635481 0.119274197 0.131691721 0.134190189 0.135280374 0.140140310 0.148709505 0.159493431 0.163365393 0.174544718 0.175996952 0.177979896 0.180407036 0.194258280 0.200084603 0.203897980 0.211838075 0.215589694 0.220005887 0.231830334 0.246843439 0.256075728 0.259442400 0.286574663 0.306395761 0.323790774 0.366096579 0.379353021 0.430341426 0.486253719 0.496835069 0.538919690 0.590847715 0.629612969 0.643745558 0.676892197 0.709561222 0.737535731 0.758774872 0.765724306 0.779918061 0.781532335 0.786604052 0.795221461 0.807906623 0.809045740 0.816731296 0.824635834 0.840841853 0.843460796 0.853239193 0.863131989 0.870622925 0.893768139 0.894892623 0.896912236 0.911375757 0.913752788 0.918240814 0.925504364 0.954319168 0.968686081 0.993949216 1.009700421 1.356495702 1.446112465</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63369855" y3="-1.42072107" z3="3.84312659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41098618" y3="-1.01010172" z3="4.84306161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30768239" y3="-1.82170012" z3="3.4229974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34348258" y3="-2.2505891" z3="3.99606926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23418673" y3="-0.34587804" z3="2.93853231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33239414" y3="-0.74447723" z3="1.91090647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.525062" y3="0.50331941" z3="2.86975792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60066714" y3="0.17585079" z3="3.39919902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33930671" y3="-0.64481271" z3="3.35213561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92826392" y3="0.95986431" z3="2.69000708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62555377" y3="0.71696293" z3="4.82659518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4474012" y3="1.45022292" z3="4.95957771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69922393" y3="1.27461475" z3="5.05845157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89023005" y3="-0.34984223" z3="5.89783384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68994306" y3="-0.9620713" z3="8.35709739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45719898" y3="-1.71586333" z3="8.10569275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02586117" y3="-0.4598888" z3="9.28906589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36877611" y3="-1.69072786" z3="8.66110953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43529212" y3="-2.20991303" z3="9.64091027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56897782" y3="-0.93189276" z3="8.76619258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99089268" y3="-2.71132625" z3="7.58755954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.07439287" y3="-2.23686042" z3="6.59624757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75116372" y3="-3.51358184" z3="7.58817072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40033444" y3="-3.33347543" z3="7.74307164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49418817" y3="-4.17781328" z3="7.03404151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50183286" y3="-3.77116141" z3="8.75587338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55086888" y3="-2.35871861" z3="7.49252542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55267064" y3="-1.53228606" z3="8.224017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53020999" y3="-2.8658744" z3="7.55746191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46542682" y3="-1.90717641" z3="6.48808655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46045218" y3="-1.41193997" z3="5.56686381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61941038" y3="0.03575141" z3="7.23231444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93160069" y3="0.8796789" z3="7.37338681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35557376" y3="1.70513216" z3="8.48307274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35229102" y3="1.11825141" z3="9.4212218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37809452" y3="2.09979637" z3="8.33563814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67895158" y3="2.56677558" z3="8.62038409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90349109" y3="0.85419155" z3="7.29672088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.634696" y3="0.04083741" z3="7.12540205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89193237" y3="1.4791425" z3="6.3869654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50529026" y3="0.25158563" z3="7.46089315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29571666" y3="-0.42319178" z3="6.60981119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45855133" y3="-0.36733694" z3="8.37627227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43023488" y3="1.34245897" z3="7.51745001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45925327" y3="2.28792644" z3="6.72007398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98868757" y3="1.49731489" z3="8.53604228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6337,-1.4207,3.8431;-.411,-1.0101,4.8431;.3077,-1.8217,3.423;-1.3435,-2.2506,3.9961;-1.2342,-.3459,2.9385;-1.3324,-.7445,1.9109;-.5251,.5033,2.8698;-2.6007,.1759,3.3992;-3.3393,-.6448,3.3521;-2.9283,.9599,2.69;-2.6256,.717,4.8266;-3.4474,1.4502,4.9596;-1.6992,1.2746,5.0585;-2.8902,-.3498,5.8978;-2.6899,-.9621,8.3571;-3.4572,-1.7159,8.1057;-3.0259,-.4599,9.2891;-1.3688,-1.6907,8.6611;-1.4353,-2.2099,9.6409;-.569,-.9319,8.7662;-.9909,-2.7113,7.5876;-1.0744,-2.2369,6.5962;-1.7512,-3.5136,7.5882;.4003,-3.3335,7.7431;.4942,-4.1778,7.034;.5018,-3.7712,8.7559;1.5509,-2.3587,7.4925;1.5527,-1.5323,8.224;2.5302,-2.8659,7.5575;1.4654,-1.9072,6.4881;-3.4605,-1.4119,5.5669;-2.6194,.0358,7.2323;-1.9316,.8797,7.3734;-7.3556,1.7051,8.4831;-7.3523,1.1183,9.4212;-8.3781,2.0998,8.3356;-6.679,2.5668,8.6204;-6.9035,.8542,7.2967;-7.6347,.0408,7.1254;-6.8919,1.4791,6.387;-5.5053,.2516,7.4609;-5.2957,-.4232,6.6098;-5.4586,-.3673,8.3763;-4.4302,1.3425,7.5175;-4.4593,2.2879,6.7201;-3.9887,1.4973,8.536;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724596678787</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">0.001429992120 0.000321309142 0.023489013583 0.008503424564</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">-0.035481294 -0.000291474 0.000106875 0.000123124 0.001007499 0.001151386 0.001812231 0.002167902 0.002422455 0.003069493 0.003530962 0.005132292 0.005502314 0.006822222 0.007839304 0.008477644 0.009201365 0.010001140 0.011438013 0.011566380 0.013446634 0.014873380 0.016737769 0.019081877 0.019960132 0.021941473 0.023686543 0.025781362 0.030522843 0.033315216 0.034084798 0.036313564 0.039673622 0.042978565 0.046827468 0.047783752 0.049563576 0.051475126 0.052751507 0.053333414 0.053579930 0.054591887 0.054930456 0.057359009 0.058877258 0.060050617 0.065115863 0.070416708 0.071746348 0.073577316 0.075040029 0.075746973 0.077093903 0.081364746 0.083311861 0.084509351 0.091057574 0.096322684 0.097334487 0.099377243 0.102180512 0.103982826 0.108759978 0.111309967 0.112371353 0.115404703 0.116618455 0.119256541 0.131691187 0.134192953 0.135283488 0.140140502 0.148721001 0.159496742 0.163363959 0.174565147 0.176018513 0.177996406 0.180408104 0.194258148 0.200086292 0.203893194 0.211803177 0.215590883 0.220029601 0.231839304 0.246947269 0.256083265 0.259456143 0.286598674 0.306401310 0.323792745 0.366116588 0.379353165 0.430432363 0.486250041 0.496837921 0.538928294 0.590866946 0.629611065 0.643931212 0.677041030 0.709592777 0.737535367 0.758775228 0.765724378 0.779956623 0.781590128 0.786604578 0.795254179 0.807921359 0.809050119 0.816730447 0.824626276 0.840841588 0.843465057 0.853275132 0.863149387 0.870622760 0.893769874 0.894898183 0.896912195 0.911377519 0.913764622 0.918247951 0.925511868 0.954348249 0.968690104 0.993965283 1.009716178 1.356510941 1.446120758</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64831663" y3="-1.43535612" z3="3.83117078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41802157" y3="-1.0330923" z3="4.83255648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28825065" y3="-1.84277249" z3="3.40479548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36648557" y3="-2.25887925" z3="3.98026097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24230203" y3="-0.35026304" z3="2.93433635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3443475" y3="-0.74693018" z3="1.90327491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52532225" y3="0.49329315" z3="2.86815075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60226208" y3="0.18370854" z3="3.40121203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35190024" y3="-0.62449344" z3="3.35187834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92039908" y3="0.97595287" z3="2.69821965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61781575" y3="0.71816385" z3="4.83177677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43455317" y3="1.45767417" z3="4.9699092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68595788" y3="1.26898387" z3="5.06422998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88802325" y3="-0.35067719" z3="5.89948996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69332877" y3="-0.96925639" z3="8.35808089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45966596" y3="-1.72366744" z3="8.10178702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03381804" y3="-0.46829021" z3="9.29019214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37230459" y3="-1.69708892" z3="8.66703453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44475957" y3="-2.22072098" z3="9.64361884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57517691" y3="-0.93730997" z3="8.78077692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98508589" y3="-2.71326209" z3="7.59201411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.06923154" y3="-2.23706166" z3="6.60062667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73997572" y3="-3.52139917" z3="7.58911245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40929964" y3="-3.32645371" z3="7.74934987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50885291" y3="-4.17186529" z3="7.04250249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51462899" y3="-3.7602833" z3="8.76447018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55387715" y3="-2.344331" z3="7.49559741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54996773" y3="-1.51478018" z3="8.22390503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5393902" y3="-2.84238539" z3="7.56233232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.46600364" y3="-1.89833077" z3="6.48838982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46211069" y3="-1.40960952" z3="5.56507449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61808583" y3="0.0308226" z3="7.23551977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92819819" y3="0.87240388" z3="7.38002854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35577646" y3="1.70391337" z3="8.48100176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35764952" y3="1.1102847" z3="9.41488188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.37678791" y3="2.10205132" z3="8.33218591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67744092" y3="2.56277885" z3="8.62713476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.9012139" y3="0.86011339" z3="7.29072929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63385766" y3="0.05001483" z3="7.11124668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88482957" y3="1.49100886" z3="6.38507065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50503931" y3="0.2533821" z3="7.45606479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29495552" y3="-0.41715697" z3="6.6022874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46236251" y3="-0.37044124" z3="8.36807856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42720272" y3="1.34118029" z3="7.52040362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45145872" y3="2.29004466" z3="6.7264113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9882163" y3="1.49083913" z3="8.5407165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6483,-1.4354,3.8312;-.418,-1.0331,4.8326;.2883,-1.8428,3.4048;-1.3665,-2.2589,3.9803;-1.2423,-.3503,2.9343;-1.3443,-.7469,1.9033;-.5253,.4933,2.8682;-2.6023,.1837,3.4012;-3.3519,-.6245,3.3519;-2.9204,.976,2.6982;-2.6178,.7182,4.8318;-3.4346,1.4577,4.9699;-1.686,1.269,5.0642;-2.888,-.3507,5.8995;-2.6933,-.9693,8.3581;-3.4597,-1.7237,8.1018;-3.0338,-.4683,9.2902;-1.3723,-1.6971,8.667;-1.4448,-2.2207,9.6436;-.5752,-.9373,8.7808;-.9851,-2.7133,7.592;-1.0692,-2.2371,6.6006;-1.74,-3.5214,7.5891;.4093,-3.3265,7.7493;.5089,-4.1719,7.0425;.5146,-3.7603,8.7645;1.5539,-2.3443,7.4956;1.55,-1.5148,8.2239;2.5394,-2.8424,7.5623;1.466,-1.8983,6.4884;-3.4621,-1.4096,5.5651;-2.6181,.0308,7.2355;-1.9282,.8724,7.38;-7.3558,1.7039,8.481;-7.3576,1.1103,9.4149;-8.3768,2.1021,8.3322;-6.6774,2.5628,8.6271;-6.9012,.8601,7.2907;-7.6339,.05,7.1112;-6.8848,1.491,6.3851;-5.505,.2534,7.4561;-5.295,-.4172,6.6023;-5.4624,-.3704,8.3681;-4.4272,1.3412,7.5204;-4.4515,2.29,6.7264;-3.9882,1.4908,8.5407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724595577919</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">0.001593875864 0.000353843354 0.036050856975 0.008507268781</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">-0.035365788 -0.001063882 0.000075844 0.000119115 0.000992076 0.001126536 0.001807635 0.002103892 0.002410087 0.003065004 0.003520654 0.005148391 0.005451107 0.006813279 0.007925642 0.008560648 0.009222796 0.010004278 0.011453688 0.011531376 0.013428743 0.014874653 0.016735715 0.019088097 0.019967301 0.021954431 0.023695524 0.025763144 0.030532369 0.033351455 0.034087931 0.036312471 0.039673801 0.043047352 0.046858039 0.048096788 0.049564036 0.051476564 0.052757720 0.053467956 0.053693818 0.054594044 0.054953091 0.057421220 0.058911384 0.060055851 0.065175623 0.070442255 0.071752282 0.073589085 0.075051886 0.075751003 0.077096458 0.081370728 0.083309279 0.084514176 0.091060301 0.096302581 0.097327124 0.099399943 0.102201182 0.103989064 0.108784726 0.111340409 0.112392365 0.115472409 0.116624257 0.119251523 0.131701465 0.134187036 0.135299154 0.140140858 0.148731086 0.159500243 0.163362773 0.174616552 0.176116552 0.178035648 0.180416894 0.194273526 0.200090739 0.203911135 0.211796625 0.215601887 0.220051731 0.231853235 0.247081812 0.256116075 0.259463390 0.286603872 0.306409124 0.323791293 0.366186164 0.379355423 0.430590922 0.486268209 0.496841490 0.538952154 0.590981401 0.629610983 0.644322935 0.677446393 0.709669842 0.737536623 0.758782011 0.765729391 0.780030675 0.781648837 0.786605116 0.795352846 0.808003516 0.809054367 0.816730878 0.824640918 0.840845604 0.843473472 0.853529877 0.863198896 0.870664132 0.893770782 0.894944167 0.896934475 0.911379643 0.913862843 0.918352720 0.925548653 0.954488386 0.968697611 0.993981430 1.009783031 1.356540154 1.446127587</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65571927" y3="-1.44105861" z3="3.83217057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41846859" y3="-1.04016979" z3="4.83322339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27477801" y3="-1.85549621" z3="3.40177806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37857213" y3="-2.25973768" z3="3.98566838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24411538" y3="-0.35009426" z3="2.93889988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35488239" y3="-0.73819641" z3="1.90941714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52140025" y3="0.4874749" z3="2.87247494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60013391" y3="0.19054815" z3="3.4097351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35199814" y3="-0.61833086" z3="3.35897356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9180149" y3="0.98490227" z3="2.70725621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61141009" y3="0.72279864" z3="4.84075726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42302258" y3="1.46576276" z3="4.98206009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67659169" y3="1.26643832" z3="5.07130085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88366572" y3="-0.3477129" z3="5.90659645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69105629" y3="-0.9697128" z3="8.36451577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03152403" y3="-0.47043197" z3="9.29676224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36996861" y3="-1.69770931" z3="8.67167597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4384893" y3="-2.21734919" z3="9.65135931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57141028" y3="-0.93781356" z3="8.77937322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98706498" y3="-2.71764469" z3="7.59899074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08105129" y3="-2.24698005" z3="6.60648052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73863946" y3="-3.5283855" z3="7.60643209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41187946" y3="-3.32386455" z3="7.75002082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50751715" y3="-4.1775967" z3="7.05255079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52831709" y3="-3.74527849" z3="8.76822789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5502649" y3="-2.34067894" z3="7.47306218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54666137" y3="-1.4994078" z3="8.18785417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53576442" y3="-2.83505367" z3="7.54238809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45427485" y3="-1.91101107" z3="6.45977486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4569925" y3="-1.4063327" z3="5.56977438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61556377" y3="0.03167051" z3="7.24325623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92693603" y3="0.8741606" z3="7.38946584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36221557" y3="1.70167057" z3="8.4673591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.373334" y3="1.10692621" z3="9.400584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38139634" y3="2.10150516" z3="8.3099004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68414427" y3="2.55940792" z3="8.62073513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89787708" y3="0.85903605" z3="7.27976674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62902335" y3="0.04902439" z3="7.09307739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87377908" y3="1.49114235" z3="6.37521028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50295907" y3="0.25203319" z3="7.45520191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2869726" y3="-0.41883174" z3="6.60286879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46630529" y3="-0.37201723" z3="8.36739388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42556182" y3="1.33973132" z3="7.52780554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44643703" y3="2.29175572" z3="6.73818268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98991993" y3="1.4847911" z3="8.5503169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6557,-1.4411,3.8322;-.4185,-1.0402,4.8332;.2748,-1.8555,3.4018;-1.3786,-2.2597,3.9857;-1.2441,-.3501,2.9389;-1.3549,-.7382,1.9094;-.5214,.4875,2.8725;-2.6001,.1905,3.4097;-3.352,-.6183,3.359;-2.918,.9849,2.7073;-2.6114,.7228,4.8408;-3.423,1.4658,4.9821;-1.6766,1.2664,5.0713;-2.8837,-.3477,5.9066;-2.6911,-.9697,8.3645;-3.4568,-1.7234,8.1072;-3.0315,-.4704,9.2968;-1.37,-1.6977,8.6717;-1.4385,-2.2173,9.6514;-.5714,-.9378,8.7794;-.9871,-2.7176,7.599;-1.0811,-2.247,6.6065;-1.7386,-3.5284,7.6064;.4119,-3.3239,7.75;.5075,-4.1776,7.0526;.5283,-3.7453,8.7682;1.5503,-2.3407,7.4731;1.5467,-1.4994,8.1879;2.5358,-2.8351,7.5424;1.4543,-1.911,6.4598;-3.457,-1.4063,5.5698;-2.6156,.0317,7.2433;-1.9269,.8742,7.3895;-7.3622,1.7017,8.4674;-7.3733,1.1069,9.4006;-8.3814,2.1015,8.3099;-6.6841,2.5594,8.6207;-6.8979,.859,7.2798;-7.629,.049,7.0931;-6.8738,1.4911,6.3752;-5.503,.252,7.4552;-5.287,-.4188,6.6029;-5.4663,-.372,8.3674;-4.4256,1.3397,7.5278;-4.4464,2.2918,6.7382;-3.9899,1.4848,8.5503;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724592765230</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">0.002229224738 0.000450957884 0.028502059854 0.008498834118</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">-0.035159405 -0.000371653 0.000032148 0.000122403 0.000772406 0.001081630 0.001759198 0.001941544 0.002365536 0.003026992 0.003472863 0.005151211 0.005314316 0.006780303 0.007948848 0.008536236 0.009231456 0.010008493 0.011440511 0.011468535 0.013431289 0.014882811 0.016736334 0.019089973 0.019966893 0.021952476 0.023696593 0.025761272 0.030499757 0.033342873 0.034087030 0.036313194 0.039681492 0.043143168 0.046877075 0.048372510 0.049565324 0.051475894 0.052761718 0.053518453 0.054020915 0.054594972 0.054944722 0.057420984 0.058919103 0.060056628 0.065210728 0.070477897 0.071753391 0.073572286 0.075049159 0.075753038 0.077089534 0.081373770 0.083303405 0.084508723 0.091079593 0.096277874 0.097297780 0.099415704 0.102168452 0.103986317 0.108815635 0.111313828 0.112383097 0.115526904 0.116625734 0.119252967 0.131697177 0.134199292 0.135301078 0.140141421 0.148738298 0.159510720 0.163349336 0.174675019 0.176105704 0.178065031 0.180436901 0.194291769 0.200094164 0.203911128 0.211789228 0.215614158 0.220059034 0.231831543 0.247087027 0.256051385 0.259470148 0.286574497 0.306407586 0.323783222 0.366205057 0.379365425 0.430829873 0.486280298 0.496842511 0.538951886 0.591104733 0.629613233 0.644780591 0.677880735 0.709685516 0.737534551 0.758828602 0.765745958 0.780116838 0.781843914 0.786605614 0.795439579 0.808100656 0.809075797 0.816730540 0.824640804 0.840844977 0.843514991 0.853423564 0.863161341 0.870674698 0.893778991 0.894940773 0.896958185 0.911377527 0.913848681 0.918418387 0.925517190 0.954491985 0.968703913 0.993976066 1.009823862 1.356575723 1.446145259</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66794002" y3="-1.44853571" z3="3.83211352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42312051" y3="-1.0528074" z3="4.83254101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25849228" y3="-1.87080806" z3="3.39779051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3987676" y3="-2.25954652" z3="3.98599915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.25080043" y3="-0.35209554" z3="2.94103501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.36381829" y3="-0.74505934" z3="1.90922813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52224445" y3="0.4814105" z3="2.87287406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60045821" y3="0.19981991" z3="3.41551791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36175759" y3="-0.59739724" z3="3.36454022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.90931523" y3="1.0010739" z3="2.71845282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60358648" y3="0.72573331" z3="4.84865799">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.66555363" y3="1.26636216" z3="5.07982036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87895047" y3="-0.34681388" z3="5.91126914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69009181" y3="-0.97409494" z3="8.36846424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4545488" y3="-1.72840528" z3="8.10810082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03356543" y3="-0.47672346" z3="9.30074103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36835232" y3="-1.6998198" z3="8.67774356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43630089" y3="-2.21827589" z3="9.65711579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57127875" y3="-0.93919164" z3="8.78438852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98517063" y3="-2.72218874" z3="7.60707257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08677977" y3="-2.25697111" z3="6.61200936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73228123" y3="-3.53710281" z3="7.62242068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41750842" y3="-3.31991558" z3="7.75390475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51290238" y3="-4.18158619" z3="7.06613878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54423235" y3="-3.72777522" z3="8.77744134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54795247" y3="-2.33345136" z3="7.45722978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54199755" y3="-1.48135611" z3="8.15935211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53909782" y3="-2.81877219" z3="7.52961641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44378532" y3="-1.91965811" z3="6.43745357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45449079" y3="-1.40347013" z3="5.57125764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61244596" y3="0.02918686" z3="7.2491291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92408312" y3="0.87113365" z3="7.39864228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36530614" y3="1.69842432" z3="8.45770282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38456472" y3="1.09740331" z3="9.3866586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38215894" y3="2.10206194" z3="8.29578359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68593782" y3="2.55335921" z3="8.62140724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89476342" y3="0.86200955" z3="7.26835582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62594984" y3="0.05430466" z3="7.07238431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.86378799" y3="1.49910451" z3="6.36734158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50187692" y3="0.25200597" z3="7.45016461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2816191" y3="-0.41642229" z3="6.59685975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47158255" y3="-0.37535462" z3="8.36069037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42323565" y3="1.33785149" z3="7.53297355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.4392819" y3="2.29384982" z3="6.74748784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99125566" y3="1.47718256" z3="8.55775247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6679,-1.4485,3.8321;-.4231,-1.0528,4.8325;.2585,-1.8708,3.3978;-1.3988,-2.2595,3.986;-1.2508,-.3521,2.941;-1.3638,-.7451,1.9092;-.5222,.4814,2.8729;-2.6005,.1998,3.4155;-3.3618,-.5974,3.3645;-2.9093,1.0011,2.7185;-2.6036,.7257,4.8487;-3.4129,1.4718,4.9943;-1.6656,1.2664,5.0798;-2.879,-.3468,5.9113;-2.6901,-.9741,8.3685;-3.4545,-1.7284,8.1081;-3.0336,-.4767,9.3007;-1.3684,-1.6998,8.6777;-1.4363,-2.2183,9.6571;-.5713,-.9392,8.7844;-.9852,-2.7222,7.6071;-1.0868,-2.257,6.612;-1.7323,-3.5371,7.6224;.4175,-3.3199,7.7539;.5129,-4.1816,7.0661;.5442,-3.7278,8.7774;1.548,-2.3335,7.4572;1.542,-1.4814,8.1594;2.5391,-2.8188,7.5296;1.4438,-1.9197,6.4375;-3.4545,-1.4035,5.5713;-2.6124,.0292,7.2491;-1.9241,.8711,7.3986;-7.3653,1.6984,8.4577;-7.3846,1.0974,9.3867;-8.3822,2.1021,8.2958;-6.6859,2.5534,8.6214;-6.8948,.862,7.2684;-7.6259,.0543,7.0724;-6.8638,1.4991,6.3673;-5.5019,.252,7.4502;-5.2816,-.4164,6.5969;-5.4716,-.3754,8.3607;-4.4232,1.3379,7.533;-4.4393,2.2938,6.7475;-3.9913,1.4772,8.5578;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724588396822</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">0.001738662064 0.000384493810 0.031318260889 0.008512970773</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">-0.035159111 -0.000346343 0.000047085 0.000151787 0.000788658 0.001113073 0.001782605 0.001955311 0.002376464 0.003030553 0.003472910 0.005155177 0.005315316 0.006781118 0.007958640 0.008559347 0.009248938 0.010010975 0.011444868 0.011474420 0.013444721 0.014885184 0.016737564 0.019093183 0.019968057 0.021958296 0.023695816 0.025762027 0.030503961 0.033346989 0.034087608 0.036313672 0.039689853 0.043209564 0.046889060 0.048533556 0.049565356 0.051475931 0.052762883 0.053530742 0.054232110 0.054598833 0.054945386 0.057430103 0.058939219 0.060057542 0.065229451 0.070499471 0.071754274 0.073573167 0.075051033 0.075753798 0.077085744 0.081375165 0.083303740 0.084521996 0.091083693 0.096279655 0.097292541 0.099417042 0.102176677 0.103987741 0.108865644 0.111313809 0.112382853 0.115549251 0.116627849 0.119244992 0.131696852 0.134199078 0.135300947 0.140141556 0.148741730 0.159511327 0.163353786 0.174710174 0.176137368 0.178086689 0.180438739 0.194301812 0.200095855 0.203911598 0.211776760 0.215617161 0.220061625 0.231819586 0.247123957 0.256034587 0.259482069 0.286550977 0.306432877 0.323834953 0.366229625 0.379380276 0.431062859 0.486283037 0.496845440 0.538952502 0.591219621 0.629614938 0.645049477 0.678240505 0.709699126 0.737534583 0.758929433 0.765763005 0.780156171 0.781976347 0.786606549 0.795586413 0.808186754 0.809088049 0.816732216 0.824639992 0.840847299 0.843529114 0.853474569 0.863161764 0.870676621 0.893779848 0.894957102 0.896962048 0.911378170 0.913843588 0.918491853 0.925513098 0.954487870 0.968709690 0.993978467 1.009909221 1.356594572 1.446158443</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.67243076" y3="-1.45625874" z3="3.82902811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42963337" y3="-1.06793554" z3="4.83341465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25293445" y3="-1.8777066" z3="3.39386503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.40578595" y3="-2.26664421" z3="3.9756817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24764394" y3="-0.35036827" z3="2.94666611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.36369851" y3="-0.72905981" z3="1.91366422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51438629" y3="0.47887598" z3="2.88667738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59600835" y3="0.20446355" z3="3.42370543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35862788" y3="-0.59297375" z3="3.37005041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9044736" y3="1.00686678" z3="2.72681095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.59737787" y3="0.72953761" z3="4.85781799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40197437" y3="1.47947868" z3="5.00553322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.65627724" y3="1.26307357" z3="5.08849865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87602562" y3="-0.34315318" z3="5.91924547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68887294" y3="-0.97219203" z3="8.37625885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45471363" y3="-1.72557908" z3="8.11681771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02974876" y3="-0.47513184" z3="9.30979722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36681542" y3="-1.69997805" z3="8.68101722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43135951" y3="-2.21514895" z3="9.6630848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56759035" y3="-0.9402409" z3="8.78230886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98830784" y3="-2.72500856" z3="7.61156923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09904214" y3="-2.26362296" z3="6.61619083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7321535" y3="-3.5428359" z3="7.63584873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4175421" y3="-3.31724079" z3="7.75077334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50930058" y3="-4.18420527" z3="7.06937516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55406266" y3="-3.7175015" z3="8.77522928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54298232" y3="-2.33092556" z3="7.43499844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54011656" y3="-1.471747" z3="8.12803385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5347971" y3="-2.81366005" z3="7.504019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43131805" y3="-1.92844117" z3="6.41212148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45004938" y3="-1.39991189" z3="5.57797628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61302687" y3="0.03284758" z3="7.2581927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92403032" y3="0.874223" z3="7.40851688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37207578" y3="1.70120308" z3="8.44141495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39627838" y3="1.10893786" z3="9.37590351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38873243" y3="2.10158112" z3="8.26932723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69524929" y3="2.55852338" z3="8.60119105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89242671" y3="0.85517443" z3="7.26252619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62120203" y3="0.04497209" z3="7.06858252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85667525" y3="1.48476559" z3="6.35673722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50005624" y3="0.24831633" z3="7.45742165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2745577" y3="-0.42528383" z3="6.60975505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47515589" y3="-0.37310837" z3="8.3719214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42187478" y3="1.33520081" z3="7.53999117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.43944718" y3="2.29146499" z3="6.75446806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99323657" y3="1.47681355" z3="8.56585906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6724,-1.4563,3.829;-.4296,-1.0679,4.8334;.2529,-1.8777,3.3939;-1.4058,-2.2666,3.9757;-1.2476,-.3504,2.9467;-1.3637,-.7291,1.9137;-.5144,.4789,2.8867;-2.596,.2045,3.4237;-3.3586,-.593,3.3701;-2.9045,1.0069,2.7268;-2.5974,.7295,4.8578;-3.402,1.4795,5.0055;-1.6563,1.2631,5.0885;-2.876,-.3432,5.9192;-2.6889,-.9722,8.3763;-3.4547,-1.7256,8.1168;-3.0297,-.4751,9.3098;-1.3668,-1.7,8.681;-1.4314,-2.2151,9.6631;-.5676,-.9402,8.7823;-.9883,-2.725,7.6116;-1.099,-2.2636,6.6162;-1.7322,-3.5428,7.6358;.4175,-3.3172,7.7508;.5093,-4.1842,7.0694;.5541,-3.7175,8.7752;1.543,-2.3309,7.435;1.5401,-1.4717,8.128;2.5348,-2.8137,7.504;1.4313,-1.9284,6.4121;-3.45,-1.3999,5.578;-2.613,.0328,7.2582;-1.924,.8742,7.4085;-7.3721,1.7012,8.4414;-7.3963,1.1089,9.3759;-8.3887,2.1016,8.2693;-6.6952,2.5585,8.6012;-6.8924,.8552,7.2625;-7.6212,.045,7.0686;-6.8567,1.4848,6.3567;-5.5001,.2483,7.4574;-5.2746,-.4253,6.6098;-5.4752,-.3731,8.3719;-4.4219,1.3352,7.54;-4.4394,2.2915,6.7545;-3.9932,1.4768,8.5659;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724588629833</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">0.001298920862 0.000294675875 0.028679622857 0.008524568686</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">-0.035158268 -0.000192151 0.000064594 0.000141028 0.000770069 0.001098208 0.001783040 0.001956786 0.002391765 0.003036135 0.003475364 0.005158681 0.005312955 0.006783845 0.007963106 0.008578598 0.009256077 0.010009343 0.011447969 0.011477325 0.013475551 0.014885076 0.016740872 0.019096098 0.019970656 0.021962276 0.023695768 0.025762669 0.030507886 0.033349162 0.034089104 0.036315181 0.039690968 0.043259088 0.046895730 0.048619425 0.049565386 0.051477548 0.052764862 0.053538784 0.054327717 0.054599170 0.054946818 0.057434076 0.058951497 0.060056700 0.065226573 0.070517915 0.071755462 0.073572973 0.075058218 0.075753222 0.077082074 0.081375366 0.083303408 0.084524006 0.091084238 0.096281631 0.097289230 0.099419103 0.102188835 0.103990090 0.108924356 0.111316531 0.112382855 0.115555709 0.116629333 0.119249312 0.131695772 0.134205668 0.135300525 0.140142572 0.148745718 0.159512956 0.163361259 0.174728330 0.176161887 0.178096417 0.180438523 0.194306101 0.200096514 0.203909721 0.211766540 0.215622160 0.220069147 0.231817984 0.247104186 0.256028752 0.259487788 0.286523004 0.306450169 0.323855267 0.366289330 0.379386566 0.431194582 0.486289101 0.496845870 0.538964058 0.591305288 0.629614808 0.645172469 0.678464020 0.709709792 0.737535073 0.759061038 0.765766162 0.780169819 0.782007650 0.786607507 0.795775358 0.808257627 0.809103300 0.816734021 0.824638970 0.840849206 0.843530950 0.853482812 0.863162477 0.870677710 0.893783132 0.894967233 0.896970715 0.911377334 0.913849059 0.918538143 0.925516385 0.954490048 0.968709489 0.993981088 1.009921674 1.356594414 1.446160825</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66304813" y3="-1.44542592" z3="3.83558934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.43031414" y3="-1.05728162" z3="4.84195315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26981804" y3="-1.85680999" z3="3.40586909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3884477" y3="-2.26384111" z3="3.97505984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24519703" y3="-0.34391885" z3="2.95047523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35449266" y3="-0.72833726" z3="1.9158729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51820972" y3="0.49104819" z3="2.89106649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59697686" y3="0.20171012" z3="3.42556834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3541289" y3="-0.59993624" z3="3.37469321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91005821" y3="1.00106333" z3="2.72834751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.60118951" y3="0.72793906" z3="4.85857641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40981931" y3="1.47433051" z3="5.00503623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6627635" y3="1.26745354" z3="5.08968736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.87722504" y3="-0.34362563" z3="5.92154029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6853857" y3="-0.96854884" z3="8.37986878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45314589" y3="-1.72186381" z3="8.12615362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02105753" y3="-0.46962004" z3="9.31414095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36252916" y3="-1.69678929" z3="8.67912262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42196824" y3="-2.21079842" z3="9.66149438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56236903" y3="-0.93783453" z3="8.77469347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9924803" y3="-2.72438617" z3="7.60871636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10488201" y3="-2.26392946" z3="6.61277776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74036606" y3="-3.53835024" z3="7.63627181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41104797" y3="-3.32302419" z3="7.74159737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49725857" y3="-4.18730801" z3="7.05598235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54774583" y3="-3.72837962" z3="8.76449266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53908607" y3="-2.34039084" z3="7.42807976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54281451" y3="-1.48538907" z3="8.1259933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53018144" y3="-2.82683334" z3="7.49040583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.42424922" y3="-1.93026613" z3="6.40885602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45066901" y3="-1.40139372" z3="5.58256264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61412626" y3="0.03511299" z3="7.25994628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92524526" y3="0.87704613" z3="7.40789125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37399289" y3="1.71023148" z3="8.42842002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.39613463" y3="1.13463824" z3="9.37333174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39220241" y3="2.10353167" z3="8.24887092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.70039778" y3="2.5731167" z3="8.57251143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89134978" y3="0.84491375" z3="7.26472819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.61845173" y3="0.03015852" z3="7.08355915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.85545296" y3="1.45929232" z3="6.3483747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.498609" y3="0.24282134" z3="7.471388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27061212" y3="-0.44194215" z3="6.63317254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47524261" y3="-0.36593992" z3="8.39464235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42177727" y3="1.33228378" z3="7.54246158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.44539212" y3="2.28437202" z3="6.75167783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99045997" y3="1.48155696" z3="8.56636718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.663,-1.4454,3.8356;-.4303,-1.0573,4.842;.2698,-1.8568,3.4059;-1.3884,-2.2638,3.9751;-1.2452,-.3439,2.9505;-1.3545,-.7283,1.9159;-.5182,.491,2.8911;-2.597,.2017,3.4256;-3.3541,-.5999,3.3747;-2.9101,1.0011,2.7283;-2.6012,.7279,4.8586;-3.4098,1.4743,5.005;-1.6628,1.2675,5.0897;-2.8772,-.3436,5.9215;-2.6854,-.9685,8.3799;-3.4531,-1.7219,8.1262;-3.0211,-.4696,9.3141;-1.3625,-1.6968,8.6791;-1.422,-2.2108,9.6615;-.5624,-.9378,8.7747;-.9925,-2.7244,7.6087;-1.1049,-2.2639,6.6128;-1.7404,-3.5384,7.6363;.411,-3.323,7.7416;.4973,-4.1873,7.056;.5477,-3.7284,8.7645;1.5391,-2.3404,7.4281;1.5428,-1.4854,8.126;2.5302,-2.8268,7.4904;1.4242,-1.9303,6.4089;-3.4507,-1.4014,5.5826;-2.6141,.0351,7.2599;-1.9252,.877,7.4079;-7.374,1.7102,8.4284;-7.3961,1.1346,9.3733;-8.3922,2.1035,8.2489;-6.7004,2.5731,8.5725;-6.8913,.8449,7.2647;-7.6185,.0302,7.0836;-6.8555,1.4593,6.3484;-5.4986,.2428,7.4714;-5.2706,-.4419,6.6332;-5.4752,-.3659,8.3946;-4.4218,1.3323,7.5425;-4.4454,2.2844,6.7517;-3.9905,1.4816,8.5664;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724593295321</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">0.001013220665 0.000271918197 0.037702776176 0.008523071327</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">-0.035039325 -0.000035412 0.000027418 0.000146349 0.000618945 0.001099410 0.001767540 0.001952468 0.002340881 0.003033934 0.003492644 0.005156636 0.005306252 0.006793179 0.007920871 0.008577309 0.009262686 0.009981362 0.011446842 0.011477746 0.013517770 0.014886558 0.016741075 0.019080390 0.019974088 0.021946628 0.023694518 0.025743651 0.030483334 0.033345343 0.034091265 0.036318590 0.039691367 0.043311119 0.046902919 0.048669974 0.049569574 0.051479909 0.052769252 0.053564223 0.054408467 0.054600325 0.054949208 0.057448025 0.058952084 0.060060383 0.065221492 0.070555368 0.071760113 0.073571963 0.075062673 0.075753363 0.077093344 0.081386765 0.083304756 0.084518689 0.091085749 0.096286273 0.097315113 0.099449749 0.102178213 0.103985114 0.108963909 0.111316300 0.112382220 0.115551639 0.116621563 0.119231964 0.131695631 0.134216185 0.135303481 0.140142464 0.148766537 0.159517434 0.163384784 0.174730361 0.176208167 0.178108100 0.180445653 0.194327390 0.200117520 0.203907360 0.211786562 0.215623041 0.220072183 0.231877315 0.247090823 0.256067732 0.259493876 0.286603089 0.306454613 0.323869016 0.366335446 0.379386814 0.431326916 0.486287377 0.496845392 0.538970656 0.591342722 0.629616443 0.645286547 0.678611374 0.709738509 0.737537711 0.759125666 0.765780726 0.780172559 0.782017800 0.786607510 0.795899934 0.808340929 0.809137897 0.816738306 0.824650557 0.840848134 0.843529866 0.853518040 0.863221956 0.870697456 0.893790288 0.894979988 0.896990415 0.911380735 0.913883763 0.918547870 0.925508343 0.954494532 0.968709114 0.993982892 1.010053826 1.356600208 1.446161445</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65471704" y3="-1.43623031" z3="3.8342375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42501102" y3="-1.04314611" z3="4.8393791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28117785" y3="-1.8415198" z3="3.40565018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37382944" y3="-2.26013691" z3="3.97620596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.24488453" y3="-0.34203586" z3="2.94656931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.35231408" y3="-0.72790351" z3="1.91401122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52425196" y3="0.49824132" z3="2.88505777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60175963" y3="0.19405565" z3="3.41973564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3525597" y3="-0.61426423" z3="3.37023914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92171155" y3="0.98842885" z3="2.71918104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61076694" y3="0.72533649" z3="4.85130278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42293172" y3="1.4680444" z3="4.99500149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.67549163" y3="1.26977074" z3="5.0812282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8812627" y3="-0.34458827" z3="5.91733448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68427156" y3="-0.96475684" z3="8.37585414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45321799" y3="-1.71753497" z3="8.1246211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01727236" y3="-0.46428058" z3="9.31024767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36212139" y3="-1.69511419" z3="8.67367705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42374335" y3="-2.2115864" z3="9.65519281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56088259" y3="-0.93703039" z3="8.77226699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99137195" y3="-2.7202729" z3="7.60095388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09377601" y3="-2.25392701" z3="6.60711443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74430635" y3="-3.52994989" z3="7.61910332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40720468" y3="-3.32921488" z3="7.74045846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49435049" y3="-4.18365986" z3="7.04371397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53248008" y3="-3.74905664" z3="8.75915537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54552514" y3="-2.34916262" z3="7.44990574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55258195" y3="-1.50718924" z3="8.16369608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53163072" y3="-2.84538388" z3="7.50894784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43986548" y3="-1.92076432" z3="6.43677311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45258476" y3="-1.40453382" z3="5.58208151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61531341" y3="0.03732122" z3="7.25441286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92649901" y3="0.87987265" z3="7.39909736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37086867" y3="1.71254682" z3="8.43540407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38740666" y3="1.14069327" z3="9.38280386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.39025278" y3="2.10421428" z3="8.26002901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69701092" y3="2.57631407" z3="8.57226094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89372826" y3="0.84337291" z3="7.27244359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62115898" y3="0.02730459" z3="7.0979785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8632573" y3="1.45445265" z3="6.35374809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49936552" y3="0.24350342" z3="7.47407463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27442493" y3="-0.44223918" z3="6.63612662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4713166" y3="-0.36344917" z3="8.39814999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42334004" y3="1.33436173" z3="7.53816472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45090511" y3="2.2839267" z3="6.74421213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98889675" y3="1.48762626" z3="8.56008459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6547,-1.4362,3.8342;-.425,-1.0431,4.8394;.2812,-1.8415,3.4057;-1.3738,-2.2601,3.9762;-1.2449,-.342,2.9466;-1.3523,-.7279,1.914;-.5243,.4982,2.8851;-2.6018,.1941,3.4197;-3.3526,-.6143,3.3702;-2.9217,.9884,2.7192;-2.6108,.7253,4.8513;-3.4229,1.468,4.995;-1.6755,1.2698,5.0812;-2.8813,-.3446,5.9173;-2.6843,-.9648,8.3759;-3.4532,-1.7175,8.1246;-3.0173,-.4643,9.3102;-1.3621,-1.6951,8.6737;-1.4237,-2.2116,9.6552;-.5609,-.937,8.7723;-.9914,-2.7203,7.601;-1.0938,-2.2539,6.6071;-1.7443,-3.5299,7.6191;.4072,-3.3292,7.7405;.4944,-4.1837,7.0437;.5325,-3.7491,8.7592;1.5455,-2.3492,7.4499;1.5526,-1.5072,8.1637;2.5316,-2.8454,7.5089;1.4399,-1.9208,6.4368;-3.4526,-1.4045,5.5821;-2.6153,.0373,7.2544;-1.9265,.8799,7.3991;-7.3709,1.7125,8.4354;-7.3874,1.1407,9.3828;-8.3903,2.1042,8.26;-6.697,2.5763,8.5723;-6.8937,.8434,7.2724;-7.6212,.0273,7.098;-6.8633,1.4545,6.3537;-5.4994,.2435,7.4741;-5.2744,-.4422,6.6361;-5.4713,-.3634,8.3981;-4.4233,1.3344,7.5382;-4.4509,2.2839,6.7442;-3.9889,1.4876,8.5601;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724599428900</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">0.000499533570 0.000164636820 0.032599127710 0.008516065506</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">-0.034886535 0.000014085 0.000057742 0.000128547 0.000572977 0.001106168 0.001813120 0.001937132 0.002294908 0.003021379 0.003503223 0.005166181 0.005311954 0.006781615 0.007930118 0.008588463 0.009272460 0.009946142 0.011382739 0.011480996 0.013542732 0.014889312 0.016739071 0.019069391 0.019981309 0.021948928 0.023697616 0.025751479 0.030502456 0.033348953 0.034093679 0.036332664 0.039692525 0.043332473 0.046903701 0.048685800 0.049569708 0.051481432 0.052771908 0.053580723 0.054418152 0.054606180 0.054952072 0.057451884 0.058956003 0.060058505 0.065239102 0.070558158 0.071761831 0.073566200 0.075072998 0.075755055 0.077104285 0.081398695 0.083301804 0.084520657 0.091088015 0.096282672 0.097331089 0.099473621 0.102167014 0.104001117 0.108974478 0.111329335 0.112398427 0.115564995 0.116649691 0.119247840 0.131696971 0.134219592 0.135326389 0.140147011 0.148791131 0.159525490 0.163398693 0.174732867 0.176239686 0.178110432 0.180450743 0.194399024 0.200118528 0.203909211 0.211839640 0.215624011 0.220064036 0.231963999 0.247158018 0.256091192 0.259508676 0.286656858 0.306463739 0.323897710 0.366345629 0.379393328 0.431355062 0.486297135 0.496846510 0.538977958 0.591359963 0.629623346 0.645344054 0.678634361 0.709742443 0.737537839 0.759142007 0.765775091 0.780172837 0.782021337 0.786608055 0.795923557 0.808354556 0.809190386 0.816746520 0.824656791 0.840849298 0.843529699 0.853521724 0.863284774 0.870713629 0.893801707 0.894995134 0.897049198 0.911384726 0.913962602 0.918550170 0.925503582 0.954581405 0.968710906 0.994020733 1.010086524 1.356623241 1.446161485</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64456078" y3="-1.43029447" z3="3.84478325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4188181" y3="-1.02926777" z3="4.84769259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29376238" y3="-1.83538372" z3="3.4213371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36121124" y3="-2.25544586" z3="3.99086886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23642637" y3="-0.34450894" z3="2.94801042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33814623" y3="-0.7376756" z3="1.91747492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51951507" y3="0.49872897" z3="2.88373293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5972832" y3="0.18803993" z3="3.41311733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34462604" y3="-0.62338708" z3="3.3636963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91715395" y3="0.97853254" z3="2.7083617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61499795" y3="0.72415728" z3="4.84265285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43313101" y3="1.46135792" z3="4.98026605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68485073" y3="1.27665526" z3="5.07415602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88236896" y3="-0.34429424" z3="5.9111728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68450288" y3="-0.95945435" z3="8.37081037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45405585" y3="-1.71229924" z3="8.1217464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01679583" y3="-0.45646718" z3="9.30408245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36284324" y3="-1.6900467" z3="8.66978008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42315621" y3="-2.20235532" z3="9.65332313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56086353" y3="-0.9325667" z3="8.76350974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99512223" y3="-2.71970734" z3="7.60094583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09661351" y3="-2.25650456" z3="6.60542607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75021945" y3="-3.52697911" z3="7.62189464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40169721" y3="-3.33179944" z3="7.74262197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.487366" y3="-4.18990766" z3="7.04989594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52517364" y3="-3.74718572" z3="8.76289003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54194202" y3="-2.35580679" z3="7.44971134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54750981" y3="-1.51004784" z3="8.15874243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52741254" y3="-2.8527287" z3="7.51415013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43996697" y3="-1.93266164" z3="6.43419146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45244627" y3="-1.40565037" z3="5.57768039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61513982" y3="0.03969153" z3="7.2469851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9283722" y3="0.88404141" z3="7.39041047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36771435" y3="1.7016365" z3="8.45649906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37934983" y3="1.11604286" z3="9.39540434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38765268" y3="2.09665297" z3="8.29262814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69267552" y3="2.56296139" z3="8.602748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89772736" y3="0.8488237" z3="7.27860903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62576826" y3="0.03473206" z3="7.09802492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87337142" y3="1.47210116" z3="6.36793841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50153917" y3="0.24775649" z3="7.46370958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28151587" y3="-0.430078" z3="6.61794416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46597187" y3="-0.36790294" z3="8.38178377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42699294" y3="1.33926224" z3="7.52953971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45360092" y3="2.28842512" z3="6.73572942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99169853" y3="1.49126416" z3="8.55120862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6446,-1.4303,3.8448;-.4188,-1.0293,4.8477;.2938,-1.8354,3.4213;-1.3612,-2.2554,3.9909;-1.2364,-.3445,2.948;-1.3381,-.7377,1.9175;-.5195,.4987,2.8837;-2.5973,.188,3.4131;-3.3446,-.6234,3.3637;-2.9172,.9785,2.7084;-2.615,.7242,4.8427;-3.4331,1.4614,4.9803;-1.6849,1.2767,5.0742;-2.8824,-.3443,5.9112;-2.6845,-.9595,8.3708;-3.4541,-1.7123,8.1217;-3.0168,-.4565,9.3041;-1.3628,-1.69,8.6698;-1.4232,-2.2024,9.6533;-.5609,-.9326,8.7635;-.9951,-2.7197,7.6009;-1.0966,-2.2565,6.6054;-1.7502,-3.527,7.6219;.4017,-3.3318,7.7426;.4874,-4.1899,7.0499;.5252,-3.7472,8.7629;1.5419,-2.3558,7.4497;1.5475,-1.51,8.1587;2.5274,-2.8527,7.5142;1.44,-1.9327,6.4342;-3.4524,-1.4057,5.5777;-2.6151,.0397,7.247;-1.9284,.884,7.3904;-7.3677,1.7016,8.4565;-7.3793,1.116,9.3954;-8.3877,2.0967,8.2926;-6.6927,2.563,8.6027;-6.8977,.8488,7.2786;-7.6258,.0347,7.098;-6.8734,1.4721,6.3679;-5.5015,.2478,7.4637;-5.2815,-.4301,6.6179;-5.466,-.3679,8.3818;-4.427,1.3393,7.5295;-4.4536,2.2884,6.7357;-3.9917,1.4913,8.5512;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724603603001</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">0.000351703270 0.000081626970 0.040881978860 0.008559700333</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">-0.034832698 0.000018838 0.000072430 0.000139042 0.000569821 0.001105217 0.001784970 0.001934856 0.002275347 0.003010596 0.003496203 0.005166345 0.005286995 0.006775807 0.007923653 0.008588358 0.009271786 0.009940453 0.011369454 0.011480269 0.013546888 0.014890616 0.016738225 0.019078267 0.019981600 0.021950890 0.023698529 0.025757581 0.030518731 0.033351039 0.034094430 0.036337372 0.039693380 0.043332425 0.046904496 0.048689637 0.049570893 0.051481592 0.052773747 0.053580322 0.054419225 0.054610313 0.054954904 0.057450739 0.058959104 0.060064323 0.065240453 0.070555389 0.071762327 0.073566570 0.075072983 0.075756476 0.077105248 0.081419231 0.083300878 0.084523041 0.091088658 0.096278244 0.097333298 0.099485076 0.102167745 0.104009976 0.108979618 0.111342008 0.112409961 0.115579699 0.116665164 0.119239266 0.131698547 0.134222429 0.135326475 0.140149509 0.148801092 0.159528993 0.163404740 0.174734950 0.176253069 0.178113202 0.180453988 0.194418838 0.200118392 0.203916036 0.211840590 0.215623523 0.220058044 0.231975798 0.247175077 0.256088423 0.259511815 0.286665241 0.306465464 0.323906603 0.366349293 0.379393236 0.431356245 0.486300913 0.496846159 0.538979027 0.591362558 0.629625256 0.645353618 0.678642332 0.709745783 0.737538221 0.759145641 0.765781569 0.780173515 0.782025743 0.786608189 0.795943524 0.808355536 0.809187518 0.816748768 0.824658027 0.840854275 0.843531745 0.853523338 0.863286224 0.870717422 0.893802845 0.894997395 0.897051179 0.911392747 0.913972207 0.918551366 0.925497204 0.954616248 0.968714974 0.994033687 1.010080796 1.356634698 1.446162174</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">120</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63962625" y3="-1.42354287" z3="3.84048133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41503049" y3="-1.01810339" z3="4.8423834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30033302" y3="-1.82483258" z3="3.41696057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35167485" y3="-2.25235032" z3="3.98925737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23881538" y3="-0.34325191" z3="2.94099077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33882343" y3="-0.74003511" z3="1.911189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52671498" y3="0.50388073" z3="2.87413525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.60240312" y3="0.18268511" z3="3.40608193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34552413" y3="-0.63284963" z3="3.35838933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92705691" y3="0.97051894" z3="2.70044172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62199306" y3="0.72039401" z3="4.83517169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44232502" y3="1.45534842" z3="4.97162166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69360884" y3="1.27628818" z3="5.0663036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88641168" y3="-0.3477806" z3="5.90502235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68597485" y3="-0.96157261" z3="8.36453345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45522276" y3="-1.71474813" z3="8.11517128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01916988" y3="-0.45821626" z3="9.29741795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36459741" y3="-1.69143909" z3="8.66569901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4281674" y3="-2.20799828" z3="9.64689084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56380751" y3="-0.93350914" z3="8.76583471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99159744" y3="-2.71558594" z3="7.59404088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08299612" y3="-2.24538521" z3="6.60058147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75005306" y3="-3.52001671" z3="7.6031976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40167827" y3="-3.33403814" z3="7.74413194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49151086" y3="-4.184601" z3="7.04149335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51300007" y3="-3.7631187" z3="8.76029088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54864687" y3="-2.35879659" z3="7.47654915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55285676" y3="-1.52442469" z3="8.19962441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53087923" y3="-2.86194575" z3="7.54042178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45649254" y3="-1.91873947" z3="6.46689214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45693863" y3="-1.40948169" z3="5.57301772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61588944" y3="0.03650559" z3="7.23992024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92904152" y3="0.88096311" z3="7.38213228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36162182" y3="1.70596444" z3="8.46616511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36551898" y3="1.12292665" z3="9.40684269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38309281" y3="2.0999505" z3="8.30911304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68600911" y3="2.56809059" z3="8.60480066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90026753" y3="0.85033871" z3="7.28680673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62993876" y3="0.03631764" z3="7.11308277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88201648" y3="1.47172996" z3="6.37462618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50309784" y3="0.24897083" z3="7.46358206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28718231" y3="-0.42797414" z3="6.6160082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4625079" y3="-0.36744608" z3="8.38090434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42877409" y3="1.34043055" z3="7.52500081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45656311" y3="2.28798845" z3="6.72996373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.98931156" y3="1.49294786" z3="8.54472086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6396,-1.4235,3.8405;-.415,-1.0181,4.8424;.3003,-1.8248,3.417;-1.3517,-2.2524,3.9893;-1.2388,-.3433,2.941;-1.3388,-.74,1.9112;-.5267,.5039,2.8741;-2.6024,.1827,3.4061;-3.3455,-.6328,3.3584;-2.9271,.9705,2.7004;-2.622,.7204,4.8352;-3.4423,1.4553,4.9716;-1.6936,1.2763,5.0663;-2.8864,-.3478,5.905;-2.686,-.9616,8.3645;-3.4552,-1.7147,8.1152;-3.0192,-.4582,9.2974;-1.3646,-1.6914,8.6657;-1.4282,-2.208,9.6469;-.5638,-.9335,8.7658;-.9916,-2.7156,7.594;-1.083,-2.2454,6.6006;-1.7501,-3.52,7.6032;.4017,-3.334,7.7441;.4915,-4.1846,7.0415;.513,-3.7631,8.7603;1.5486,-2.3588,7.4765;1.5529,-1.5244,8.1996;2.5309,-2.8619,7.5404;1.4565,-1.9187,6.4669;-3.4569,-1.4095,5.573;-2.6159,.0365,7.2399;-1.929,.881,7.3821;-7.3616,1.706,8.4662;-7.3655,1.1229,9.4068;-8.3831,2.1,8.3091;-6.686,2.5681,8.6048;-6.9003,.8503,7.2868;-7.6299,.0363,7.1131;-6.882,1.4717,6.3746;-5.5031,.249,7.4636;-5.2872,-.428,6.616;-5.4625,-.3674,8.3809;-4.4288,1.3404,7.525;-4.4566,2.288,6.73;-3.9893,1.4929,8.5447;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724603857507</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">0.000554871487 0.000134652578 0.010700712886 0.003477073995</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">-0.034771364 0.000050769 0.000087237 0.000157038 0.000587282 0.001147133 0.001761073 0.001920230 0.002283358 0.003003498 0.003474792 0.005165368 0.005226847 0.006768130 0.007892809 0.008582717 0.009280681 0.009910801 0.011300677 0.011476585 0.013537147 0.014891595 0.016737523 0.019075182 0.019981873 0.021950111 0.023703808 0.025757681 0.030530822 0.033351734 0.034094536 0.036335925 0.039698018 0.043333074 0.046902062 0.048697111 0.049572674 0.051482264 0.052776613 0.053579796 0.054433255 0.054616878 0.054956580 0.057452713 0.058953931 0.060060843 0.065251625 0.070547814 0.071765986 0.073565062 0.075076289 0.075756993 0.077110220 0.081409033 0.083300300 0.084513991 0.091089283 0.096276213 0.097342281 0.099480306 0.102155927 0.104035907 0.108977490 0.111348017 0.112412346 0.115596745 0.116680696 0.119251948 0.131698949 0.134220823 0.135333802 0.140150405 0.148820292 0.159531688 0.163406705 0.174743017 0.176267027 0.178113605 0.180459390 0.194422735 0.200119943 0.203916205 0.211851577 0.215625388 0.220065899 0.231990467 0.247190323 0.256092979 0.259514927 0.286701601 0.306469727 0.323928101 0.366352401 0.379393661 0.431377617 0.486307053 0.496846205 0.538982862 0.591366712 0.629625314 0.645372073 0.678652281 0.709747097 0.737538066 0.759143943 0.765778855 0.780175543 0.782030646 0.786607966 0.795947002 0.808360124 0.809196435 0.816748512 0.824657276 0.840855814 0.843536616 0.853549043 0.863295503 0.870716531 0.893801957 0.895011200 0.897054772 0.911400988 0.914039140 0.918550434 0.925525137 0.954625477 0.968713503 0.994036340 1.010101203 1.356636157 1.446161984</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63575132" y3="-1.42080858" z3="3.84553555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41292286" y3="-1.01408477" z3="4.8469482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30540497" y3="-1.82168923" z3="3.42413174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34706783" y3="-2.2500354" z3="3.99469956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23458728" y3="-0.34277184" z3="2.94362672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33225945" y3="-0.74083899" z3="1.91430266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52372643" y3="0.50531119" z3="2.8768365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59978478" y3="0.18172569" z3="3.40532875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34142602" y3="-0.63498921" z3="3.35758231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92445831" y3="0.96787577" z3="2.69773723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62274344" y3="0.72161928" z3="4.83346535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44519362" y3="1.4546859" z3="4.96773162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69616874" y3="1.28013786" z3="5.06497363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88585731" y3="-0.34567319" z3="5.90437188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68467502" y3="-0.9565602" z3="8.3645828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45451941" y3="-1.70964893" z3="8.11700031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01657148" y3="-0.45199098" z3="9.29719277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3634496" y3="-1.68740981" z3="8.6648377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42590398" y3="-2.20072667" z3="9.64776509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56132004" y3="-0.9302609" z3="8.76061654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99436162" y3="-2.71623901" z3="7.59543477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08661015" y3="-2.24957964" z3="6.60064519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75410726" y3="-3.5191922" z3="7.60902445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39785097" y3="-3.33683471" z3="7.7440963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48490139" y3="-4.18932949" z3="7.04440072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51046511" y3="-3.76143005" z3="8.76172682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54577015" y3="-2.36440729" z3="7.46976523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55168285" y3="-1.52715425" z3="8.18892369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52756843" y3="-2.86818455" z3="7.5347746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.45239566" y3="-1.92907954" z3="6.45847758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45504765" y3="-1.40836337" z3="5.57343807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61588205" y3="0.0404018" z3="7.23886798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92992719" y3="0.88575992" z3="7.38005065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36238617" y3="1.70124074" z3="8.46966034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36525781" y3="1.11570922" z3="9.40860083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38422489" y3="2.0948187" z3="8.31429837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68732879" y3="2.56347636" z3="8.6103144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90106872" y3="0.84891655" z3="7.28797821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62997095" y3="0.03441263" z3="7.11303686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88421406" y3="1.47228282" z3="6.3772167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50305535" y3="0.24884863" z3="7.46253992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28764743" y3="-0.4276223" z3="6.61445109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4607544" y3="-0.3679261" z3="8.37957514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42979609" y3="1.34161921" z3="7.522636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45922041" y3="2.28839088" z3="6.72641464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99076039" y3="1.49605425" z3="8.54227278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6358,-1.4208,3.8455;-.4129,-1.0141,4.8469;.3054,-1.8217,3.4241;-1.3471,-2.25,3.9947;-1.2346,-.3428,2.9436;-1.3323,-.7408,1.9143;-.5237,.5053,2.8768;-2.5998,.1817,3.4053;-3.3414,-.635,3.3576;-2.9245,.9679,2.6977;-2.6227,.7216,4.8335;-3.4452,1.4547,4.9677;-1.6962,1.2801,5.065;-2.8859,-.3457,5.9044;-2.6847,-.9566,8.3646;-3.4545,-1.7096,8.117;-3.0166,-.452,9.2972;-1.3634,-1.6874,8.6648;-1.4259,-2.2007,9.6478;-.5613,-.9303,8.7606;-.9944,-2.7162,7.5954;-1.0866,-2.2496,6.6006;-1.7541,-3.5192,7.609;.3979,-3.3368,7.7441;.4849,-4.1893,7.0444;.5105,-3.7614,8.7617;1.5458,-2.3644,7.4698;1.5517,-1.5272,8.1889;2.5276,-2.8682,7.5348;1.4524,-1.9291,6.4585;-3.455,-1.4084,5.5734;-2.6159,.0404,7.2389;-1.9299,.8858,7.3801;-7.3624,1.7012,8.4697;-7.3653,1.1157,9.4086;-8.3842,2.0948,8.3143;-6.6873,2.5635,8.6103;-6.9011,.8489,7.288;-7.63,.0344,7.113;-6.8842,1.4723,6.3772;-5.5031,.2488,7.4625;-5.2876,-.4276,6.6145;-5.4608,-.3679,8.3796;-4.4298,1.3416,7.5226;-4.4592,2.2884,6.7264;-3.9908,1.4961,8.5423;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724604742309</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">0.000270223892 0.000061146703 0.018081428603 0.005039270661</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001665285760 0.001110190507</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034756767 -0.000051739 0.000090647 0.000135339 0.000612322 0.001183361 0.001767331 0.001919014 0.002286632 0.003000643 0.003463322 0.005154043 0.005193780 0.006774793 0.007870999 0.008583648 0.009286886 0.009898442 0.011276284 0.011475830 0.013529144 0.014893730 0.016732843 0.019061703 0.019981802 0.021949699 0.023714625 0.025758224 0.030537981 0.033353601 0.034094938 0.036336728 0.039697645 0.043333955 0.046901349 0.048704265 0.049574597 0.051484609 0.052776638 0.053578783 0.054448208 0.054623398 0.054958266 0.057456923 0.058948088 0.060062659 0.065251572 0.070545841 0.071769094 0.073565036 0.075083497 0.075756972 0.077107325 0.081407032 0.083299925 0.084508492 0.091089872 0.096272481 0.097346519 0.099471580 0.102139896 0.104038422 0.108976806 0.111358859 0.112414418 0.115597050 0.116680734 0.119264740 0.131698535 0.134219209 0.135332219 0.140150651 0.148820837 0.159532060 0.163411789 0.174746801 0.176270850 0.178114407 0.180462424 0.194425617 0.200117306 0.203916943 0.211845354 0.215624768 0.220067388 0.231988457 0.247182756 0.256087446 0.259516334 0.286685967 0.306466767 0.323923796 0.366354106 0.379395167 0.431389510 0.486308132 0.496846600 0.538983852 0.591366241 0.629625100 0.645392212 0.678658344 0.709758689 0.737537746 0.759145620 0.765780919 0.780176024 0.782032242 0.786607987 0.795948163 0.808364323 0.809232707 0.816749468 0.824663150 0.840855740 0.843537467 0.853555588 0.863304997 0.870728854 0.893802439 0.895010278 0.897055628 0.911400707 0.914031976 0.918559605 0.925518670 0.954629433 0.968713063 0.994037378 1.010097799 1.356651553 1.446165583</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62679806" y3="-1.41527742" z3="3.85274673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41042989" y3="-1.00693924" z3="4.8550708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31816291" y3="-1.81165586" z3="3.43559494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33473623" y3="-2.24834022" z3="3.99860386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22716418" y3="-0.3404066" z3="2.94803183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31962243" y3="-0.73965537" z3="1.91876719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51957959" y3="0.51087952" z3="2.88325133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59615969" y3="0.17867475" z3="3.40480086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33436588" y3="-0.64128139" z3="3.35600407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92189138" y3="0.96249746" z3="2.69535434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62532252" y3="0.72057031" z3="4.83198697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.45091311" y3="1.45053124" z3="4.96321887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.70169418" y3="1.28352005" z3="5.06494828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88676071" y3="-0.34617255" z3="5.9038688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68448894" y3="-0.95393333" z3="8.3652062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45509013" y3="-1.70732255" z3="8.12058928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01427832" y3="-0.44757801" z3="9.29772088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36272323" y3="-1.68434499" z3="8.66362871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42086652" y3="-2.19319627" z3="9.64920726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55959379" y3="-0.92742822" z3="8.75256628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.999327" y3="-2.71773876" z3="7.59738359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09641331" y3="-2.25551191" z3="6.60083643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75976156" y3="-3.51998889" z3="7.61837112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39346585" y3="-3.33858321" z3="7.74316276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47593531" y3="-4.19616146" z3="7.04820903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51069791" y3="-3.7577651" z3="8.76264501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54113599" y3="-2.36927196" z3="7.45771774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55074126" y3="-1.52640511" z3="8.17084227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52270999" y3="-2.8736541" z3="7.52272117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44433574" y3="-1.94093586" z3="6.44372783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45387676" y3="-1.4101705" z3="5.57366714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61746904" y3="0.04168889" z3="7.23810644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93209427" y3="0.88769662" z3="7.37825011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36211639" y3="1.70075921" z3="8.47228428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36206176" y3="1.11655082" z3="9.41216373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38478291" y3="2.09303079" z3="8.31880128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68762464" y3="2.56398662" z3="8.61007044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90290476" y3="0.84735943" z3="7.29054509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63168542" y3="0.03220059" z3="7.11813633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88849714" y3="1.46979409" z3="6.37911658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50415138" y3="0.24847922" z3="7.46255672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28973959" y3="-0.42784345" z3="6.61426076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4597105" y3="-0.36792315" z3="8.37951648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43164534" y3="1.34192066" z3="7.52054828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46211018" y3="2.28747918" z3="6.72312826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99270307" y3="1.49832226" z3="8.53995193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6268,-1.4153,3.8527;-.4104,-1.0069,4.8551;.3182,-1.8117,3.4356;-1.3347,-2.2483,3.9986;-1.2272,-.3404,2.948;-1.3196,-.7397,1.9188;-.5196,.5109,2.8833;-2.5962,.1787,3.4048;-3.3344,-.6413,3.356;-2.9219,.9625,2.6954;-2.6253,.7206,4.832;-3.4509,1.4505,4.9632;-1.7017,1.2835,5.0649;-2.8868,-.3462,5.9039;-2.6845,-.9539,8.3652;-3.4551,-1.7073,8.1206;-3.0143,-.4476,9.2977;-1.3627,-1.6843,8.6636;-1.4209,-2.1932,9.6492;-.5596,-.9274,8.7526;-.9993,-2.7177,7.5974;-1.0964,-2.2555,6.6008;-1.7598,-3.52,7.6184;.3935,-3.3386,7.7432;.4759,-4.1962,7.0482;.5107,-3.7578,8.7626;1.5411,-2.3693,7.4577;1.5507,-1.5264,8.1708;2.5227,-2.8737,7.5227;1.4443,-1.9409,6.4437;-3.4539,-1.4102,5.5737;-2.6175,.0417,7.2381;-1.9321,.8877,7.3783;-7.3621,1.7008,8.4723;-7.3621,1.1166,9.4122;-8.3848,2.093,8.3188;-6.6876,2.564,8.6101;-6.9029,.8474,7.2905;-7.6317,.0322,7.1181;-6.8885,1.4698,6.3791;-5.5042,.2485,7.4626;-5.2897,-.4278,6.6143;-5.4597,-.3679,8.3795;-4.4316,1.3419,7.5205;-4.4621,2.2875,6.7231;-3.9927,1.4983,8.54;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724603900870</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">0.000476684265 0.000113196542 0.036585698684 0.007359765348</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">-0.034757553 -0.000032347 0.000107874 0.000135477 0.000612673 0.001198533 0.001781333 0.001921307 0.002284940 0.003001154 0.003462650 0.005151136 0.005190682 0.006779784 0.007870705 0.008583158 0.009289761 0.009898334 0.011275952 0.011474656 0.013529100 0.014893569 0.016732985 0.019059978 0.019981927 0.021951787 0.023717483 0.025758292 0.030539559 0.033353968 0.034095014 0.036337037 0.039697200 0.043333959 0.046901428 0.048704221 0.049575275 0.051485939 0.052776373 0.053579706 0.054449634 0.054623460 0.054958618 0.057456753 0.058944522 0.060064198 0.065252452 0.070546020 0.071769421 0.073564314 0.075085863 0.075756785 0.077105666 0.081405830 0.083299559 0.084508259 0.091089527 0.096267402 0.097345115 0.099471064 0.102137041 0.104036903 0.108976278 0.111362231 0.112415568 0.115598182 0.116680332 0.119263889 0.131698968 0.134219871 0.135331475 0.140150647 0.148820843 0.159532044 0.163415758 0.174748326 0.176271847 0.178115252 0.180461828 0.194429198 0.200113438 0.203917113 0.211841025 0.215624487 0.220066782 0.231985143 0.247161819 0.256084436 0.259514851 0.286666570 0.306463495 0.323922336 0.366354353 0.379397057 0.431395627 0.486307776 0.496847559 0.538984519 0.591369318 0.629625191 0.645398792 0.678661949 0.709762432 0.737537783 0.759149505 0.765780485 0.780176895 0.782032734 0.786608065 0.795950635 0.808365429 0.809248310 0.816749671 0.824662264 0.840855671 0.843537148 0.853557120 0.863309935 0.870731316 0.893802366 0.895010656 0.897055639 0.911400783 0.914032788 0.918570520 0.925525195 0.954647909 0.968713165 0.994045373 1.010095061 1.356657939 1.446166974</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62551988" y3="-1.41697838" z3="3.86223307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41336324" y3="-1.0109362" z3="4.86625972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32061096" y3="-1.81444675" z3="3.44890345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33535884" y3="-2.24855579" z3="4.00386952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.21958062" y3="-0.33988388" z3="2.95596535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.30853434" y3="-0.73796642" z3="1.92570662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50996041" y3="0.50936149" z3="2.89475026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58904617" y3="0.18196586" z3="3.40784923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32813567" y3="-0.63683108" z3="3.35733906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9114799" y3="0.96570816" z3="2.69644356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62182628" y3="0.72466851" z3="4.83476154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44836635" y3="1.45409636" z3="4.96422568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69898027" y3="1.28774361" z3="5.06963209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88509657" y3="-0.34159354" z3="5.90632305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68334697" y3="-0.94901267" z3="8.36799882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45427684" y3="-1.70224598" z3="8.12467152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01173697" y3="-0.44293004" z3="9.30074105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36120333" y3="-1.68016154" z3="8.66396822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41623662" y3="-2.18371935" z3="9.65226565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55640212" y3="-0.92431351" z3="8.74529429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.00426994" y3="-2.72113267" z3="7.60169712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10914713" y3="-2.26669988" z3="6.60268502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76310698" y3="-3.52456276" z3="7.63443865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38993315" y3="-3.33916368" z3="7.74124143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46740333" y3="-4.20371541" z3="7.05542195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51686632" y3="-3.74611356" z3="8.76454894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53356693" y3="-2.37152852" z3="7.43330011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54680842" y3="-1.51900846" z3="8.13425657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51645939" y3="-2.87306052" z3="7.49790657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.42819201" y3="-1.95796535" z3="6.4139599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45146911" y3="-1.40569859" z3="5.5757687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61855205" y3="0.04702886" z3="7.24109354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9333227" y3="0.89313476" z3="7.38134869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3657009" y3="1.69746773" z3="8.46776861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36734312" y3="1.11469172" z3="9.40838551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38828583" y3="2.08836259" z3="8.31132339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69245359" y3="2.56149292" z3="8.6057103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90256585" y3="0.84258181" z3="7.28876814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62985224" y3="0.02608727" z3="7.11625787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8867228" y3="1.46327048" z3="6.37615957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50352517" y3="0.24569623" z3="7.46550421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28702735" y3="-0.433628" z3="6.61987005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4605438" y3="-0.36752569" z3="8.38505274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43172468" y3="1.34062035" z3="7.52163033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46480255" y3="2.28572744" z3="6.72295723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99494215" y3="1.50012828" z3="8.54163137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6255,-1.417,3.8622;-.4134,-1.0109,4.8663;.3206,-1.8144,3.4489;-1.3354,-2.2486,4.0039;-1.2196,-.3399,2.956;-1.3085,-.738,1.9257;-.51,.5094,2.8948;-2.589,.182,3.4078;-3.3281,-.6368,3.3573;-2.9115,.9657,2.6964;-2.6218,.7247,4.8348;-3.4484,1.4541,4.9642;-1.699,1.2877,5.0696;-2.8851,-.3416,5.9063;-2.6833,-.949,8.368;-3.4543,-1.7022,8.1247;-3.0117,-.4429,9.3007;-1.3612,-1.6802,8.664;-1.4162,-2.1837,9.6523;-.5564,-.9243,8.7453;-1.0043,-2.7211,7.6017;-1.1091,-2.2667,6.6027;-1.7631,-3.5246,7.6344;.3899,-3.3392,7.7412;.4674,-4.2037,7.0554;.5169,-3.7461,8.7645;1.5336,-2.3715,7.4333;1.5468,-1.519,8.1343;2.5165,-2.8731,7.4979;1.4282,-1.958,6.414;-3.4515,-1.4057,5.5758;-2.6186,.047,7.2411;-1.9333,.8931,7.3813;-7.3657,1.6975,8.4678;-7.3673,1.1147,9.4084;-8.3883,2.0884,8.3113;-6.6925,2.5615,8.6057;-6.9026,.8426,7.2888;-7.6299,.0261,7.1163;-6.8867,1.4633,6.3762;-5.5035,.2457,7.4655;-5.287,-.4336,6.6199;-5.4605,-.3675,8.3851;-4.4317,1.3406,7.5216;-4.4648,2.2857,6.723;-3.9949,1.5001,8.5416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724602397725</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">0.000624274327 0.000127569271 0.039351438604 0.008487116982</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">-0.034756511 0.000035072 0.000100055 0.000135605 0.000613454 0.001223490 0.001815774 0.001922725 0.002287475 0.003002209 0.003462430 0.005148656 0.005188053 0.006782874 0.007870943 0.008582747 0.009298296 0.009898156 0.011276578 0.011475121 0.013530839 0.014893284 0.016733721 0.019060413 0.019982512 0.021957254 0.023723457 0.025758435 0.030542819 0.033354586 0.034095092 0.036337412 0.039697337 0.043334212 0.046901449 0.048704117 0.049577504 0.051488637 0.052775819 0.053581406 0.054454259 0.054623287 0.054962406 0.057457084 0.058943874 0.060065518 0.065245188 0.070545505 0.071771571 0.073563894 0.075092805 0.075756201 0.077099227 0.081406523 0.083298667 0.084508546 0.091088990 0.096261800 0.097345359 0.099470456 0.102133006 0.104036840 0.108976179 0.111367829 0.112418726 0.115599543 0.116679215 0.119255605 0.131699114 0.134220730 0.135332035 0.140151213 0.148823126 0.159531805 0.163434120 0.174752315 0.176274166 0.178117125 0.180461749 0.194433955 0.200109464 0.203917310 0.211840764 0.215625148 0.220072729 0.231978910 0.247138935 0.256076132 0.259516501 0.286628340 0.306461611 0.323911563 0.366353505 0.379408142 0.431398498 0.486309025 0.496849222 0.538985727 0.591373699 0.629625473 0.645412038 0.678669431 0.709769154 0.737537934 0.759161489 0.765789559 0.780180842 0.782032767 0.786608190 0.795955799 0.808371245 0.809307321 0.816751026 0.824660800 0.840857656 0.843537535 0.853555252 0.863315508 0.870746138 0.893804941 0.895010847 0.897056013 0.911401063 0.914024691 0.918615670 0.925519886 0.954644488 0.968713484 0.994053683 1.010089631 1.356672097 1.446171760</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63342088" y3="-1.42026369" z3="3.84934942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41348833" y3="-1.01429252" z3="4.85174114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30902303" y3="-1.82003529" z3="3.42988441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34443751" y3="-2.2502293" z3="3.99586243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.2308579" y3="-0.34184036" z3="2.94695205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32637439" y3="-0.73931158" z3="1.91719327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.52011901" y3="0.50647706" z3="2.88209981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59703914" y3="0.18199591" z3="3.40646372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33821899" y3="-0.63511043" z3="3.35774596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92099815" y3="0.96786326" z3="2.69827417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62225059" y3="0.72210785" z3="4.83445597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4453539" y3="1.45457404" z3="4.96782057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69634873" y3="1.28131205" z3="5.06692828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88579388" y3="-0.34511796" z3="5.90524706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68466464" y3="-0.95562143" z3="8.36578605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45463633" y3="-1.70885457" z3="8.11911635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01583207" y3="-0.45085778" z3="9.29849118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36303639" y3="-1.68616257" z3="8.66493361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42327111" y3="-2.19714279" z3="9.64916236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56046631" y3="-0.92913826" z3="8.75714715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99683831" y3="-2.7176509" z3="7.59723946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09301529" y3="-2.25403942" z3="6.60146747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75592752" y3="-3.52112008" z3="7.61592539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39640236" y3="-3.33676111" z3="7.74326608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48099689" y3="-4.19277532" z3="7.04739941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5133789" y3="-3.75666876" z3="8.76237121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54263562" y3="-2.36518771" z3="7.45951979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55051346" y3="-1.52354929" z3="8.17360801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52492545" y3="-2.86803574" z3="7.52426413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44555796" y3="-1.93585181" z3="6.44604158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45434951" y3="-1.40802169" z3="5.57410158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61684344" y3="0.04132632" z3="7.23995893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93084622" y3="0.88666116" z3="7.38110139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36324253" y3="1.70145184" z3="8.46795782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.3659656" y3="1.11759482" z3="9.40795005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38522995" y3="2.09421439" z3="8.31176207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68862727" y3="2.56427694" z3="8.60708005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90136263" y3="0.84730301" z3="7.28787159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62997517" y3="0.03228443" z3="7.11410051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88443638" y3="1.46919803" z3="6.37612178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5032858" y3="0.24789629" z3="7.46377346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28741203" y3="-0.42961536" z3="6.61664297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46128373" y3="-0.36760726" z3="8.38166353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43015122" y3="1.34093153" z3="7.5229813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46022805" y3="2.28736686" z3="6.72628905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99177357" y3="1.49648341" z3="8.54277468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6334,-1.4203,3.8493;-.4135,-1.0143,4.8517;.309,-1.82,3.4299;-1.3444,-2.2502,3.9959;-1.2309,-.3418,2.947;-1.3264,-.7393,1.9172;-.5201,.5065,2.8821;-2.597,.182,3.4065;-3.3382,-.6351,3.3577;-2.921,.9679,2.6983;-2.6223,.7221,4.8345;-3.4454,1.4546,4.9678;-1.6963,1.2813,5.0669;-2.8858,-.3451,5.9052;-2.6847,-.9556,8.3658;-3.4546,-1.7089,8.1191;-3.0158,-.4509,9.2985;-1.363,-1.6862,8.6649;-1.4233,-2.1971,9.6492;-.5605,-.9291,8.7571;-.9968,-2.7177,7.5972;-1.093,-2.254,6.6015;-1.7559,-3.5211,7.6159;.3964,-3.3368,7.7433;.481,-4.1928,7.0474;.5134,-3.7567,8.7624;1.5426,-2.3652,7.4595;1.5505,-1.5235,8.1736;2.5249,-2.868,7.5243;1.4456,-1.9359,6.446;-3.4543,-1.408,5.5741;-2.6168,.0413,7.24;-1.9308,.8867,7.3811;-7.3632,1.7015,8.468;-7.366,1.1176,9.408;-8.3852,2.0942,8.3118;-6.6886,2.5643,8.6071;-6.9014,.8473,7.2879;-7.63,.0323,7.1141;-6.8844,1.4692,6.3761;-5.5033,.2479,7.4638;-5.2874,-.4296,6.6166;-5.4613,-.3676,8.3817;-4.4302,1.3409,7.523;-4.4602,2.2874,6.7263;-3.9918,1.4965,8.5428;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724605074279</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">0.000138107314 0.000036216613 0.022788700605 0.008528524601</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003258335756 0.002172223837</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034757007 0.000020880 0.000092792 0.000142674 0.000605161 0.001237974 0.001866175 0.001927484 0.002300656 0.003001726 0.003462369 0.005140986 0.005190324 0.006786535 0.007870183 0.008581172 0.009298605 0.009899394 0.011275789 0.011475134 0.013526106 0.014893335 0.016731737 0.019048997 0.019983755 0.021959356 0.023733613 0.025756491 0.030546721 0.033355882 0.034095348 0.036338058 0.039696534 0.043335812 0.046901355 0.048704339 0.049578935 0.051491309 0.052776120 0.053580758 0.054458225 0.054625464 0.054966823 0.057458600 0.058950278 0.060069612 0.065266182 0.070546567 0.071773058 0.073565088 0.075104960 0.075756813 0.077104426 0.081420385 0.083300405 0.084516571 0.091089706 0.096269024 0.097352143 0.099470688 0.102131031 0.104040329 0.108978130 0.111378429 0.112423068 0.115602212 0.116680333 0.119267829 0.131700550 0.134220148 0.135335777 0.140152041 0.148828053 0.159531616 0.163456162 0.174760321 0.176276373 0.178118993 0.180465357 0.194449436 0.200116172 0.203918281 0.211861728 0.215625487 0.220083716 0.231989320 0.247175261 0.256087612 0.259523456 0.286678931 0.306470432 0.323923920 0.366352947 0.379417749 0.431402976 0.486310123 0.496850703 0.538987631 0.591378565 0.629625726 0.645423740 0.678676535 0.709776304 0.737537917 0.759171405 0.765801654 0.780185129 0.782033090 0.786608518 0.795960359 0.808375619 0.809355418 0.816752319 0.824663973 0.840859233 0.843537607 0.853559380 0.863321653 0.870756908 0.893806527 0.895011797 0.897056387 0.911401833 0.914037000 0.918652095 0.925535745 0.954648125 0.968714481 0.994061832 1.010097862 1.356683639 1.446175557</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64500562" y3="-1.43210325" z3="3.84231728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4192902" y3="-1.03348592" z3="4.84634584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29341865" y3="-1.83669575" z3="3.41842391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36227831" y3="-2.25766876" z3="3.9857101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23612174" y3="-0.34368737" z3="2.94777113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.3379103" y3="-0.7346309" z3="1.91631689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.5184587" y3="0.49948516" z3="2.88571149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5967982" y3="0.18905938" z3="3.41353254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34492719" y3="-0.62170097" z3="3.36286477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91590872" y3="0.981027" z3="2.71020581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61385801" y3="0.72324836" z3="4.84376301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43067268" y3="1.46180597" z3="4.98230093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.68269051" y3="1.27411376" z3="5.07606346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88292506" y3="-0.34623835" z3="5.91091321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68720441" y3="-0.96362606" z3="8.37052699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45590959" y3="-1.71701856" z3="8.1196272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02160111" y3="-0.46110566" z3="9.30362209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36534691" y3="-1.69289374" z3="8.67164954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4264384" y3="-2.20575717" z3="9.65501237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56427449" y3="-0.93447784" z3="8.76708932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99492438" y3="-2.72127116" z3="7.60284043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09860523" y3="-2.25843142" z3="6.60703388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74795244" y3="-3.53074646" z3="7.62448231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40417383" y3="-3.32909837" z3="7.7441846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49068178" y3="-4.18918007" z3="7.05304733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53030469" y3="-3.74239035" z3="8.765245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54151741" y3="-2.35084645" z3="7.44734028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54669839" y3="-1.50278068" z3="8.15422783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52848388" y3="-2.84524703" z3="7.51150178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43622844" y3="-1.93016612" z3="6.43105741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45363996" y3="-1.4067613" z3="5.57585123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61614306" y3="0.03627913" z3="7.24735918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92830274" y3="0.87961845" z3="7.39182619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36616424" y3="1.70535982" z3="8.45536523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.37675831" y3="1.12246724" z3="9.39598588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38643797" y3="2.09988145" z3="8.29132435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69088497" y3="2.56707466" z3="8.59836576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.89761101" y3="0.84935541" z3="7.27918237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.62655209" y3="0.03561889" z3="7.10090569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.87341339" y3="1.47059127" z3="6.36718461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.5018434" y3="0.24742929" z3="7.46433918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2824421" y3="-0.43040528" z3="6.61864442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46658947" y3="-0.36807873" z3="8.38225892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.4264235" y3="1.33792834" z3="7.53012972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45221767" y3="2.28721908" z3="6.73663349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9909498" y3="1.48938726" z3="8.55180328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.645,-1.4321,3.8423;-.4193,-1.0335,4.8463;.2934,-1.8367,3.4184;-1.3623,-2.2577,3.9857;-1.2361,-.3437,2.9478;-1.3379,-.7346,1.9163;-.5185,.4995,2.8857;-2.5968,.1891,3.4135;-3.3449,-.6217,3.3629;-2.9159,.981,2.7102;-2.6139,.7232,4.8438;-3.4307,1.4618,4.9823;-1.6827,1.2741,5.0761;-2.8829,-.3462,5.9109;-2.6872,-.9636,8.3705;-3.4559,-1.717,8.1196;-3.0216,-.4611,9.3036;-1.3653,-1.6929,8.6716;-1.4264,-2.2058,9.655;-.5643,-.9345,8.7671;-.9949,-2.7213,7.6028;-1.0986,-2.2584,6.607;-1.748,-3.5307,7.6245;.4042,-3.3291,7.7442;.4907,-4.1892,7.053;.5303,-3.7424,8.7652;1.5415,-2.3508,7.4473;1.5467,-1.5028,8.1542;2.5285,-2.8452,7.5115;1.4362,-1.9302,6.4311;-3.4536,-1.4068,5.5759;-2.6161,.0363,7.2474;-1.9283,.8796,7.3918;-7.3662,1.7054,8.4554;-7.3768,1.1225,9.396;-8.3864,2.0999,8.2913;-6.6909,2.5671,8.5984;-6.8976,.8494,7.2792;-7.6266,.0356,7.1009;-6.8734,1.4706,6.3672;-5.5018,.2474,7.4643;-5.2824,-.4304,6.6186;-5.4666,-.3681,8.3823;-4.4264,1.3379,7.5301;-4.4522,2.2872,6.7366;-3.9909,1.4894,8.5518;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724603447567</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">0.000568939627 0.000140231013 0.032318696934 0.007952106130</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">-0.034627246 0.000006687 0.000060139 0.000111711 0.000411463 0.001249288 0.001677646 0.001930022 0.002184692 0.002995725 0.003437425 0.004925915 0.005179032 0.006793432 0.007827194 0.008503904 0.009297089 0.009884006 0.011281208 0.011476607 0.013451466 0.014896845 0.016692563 0.018931393 0.019979976 0.021979635 0.023751046 0.025739283 0.030551151 0.033358717 0.034095144 0.036341648 0.039685708 0.043338415 0.046897101 0.048704255 0.049580587 0.051498921 0.052772570 0.053569228 0.054473687 0.054626067 0.054960965 0.057453089 0.058942263 0.060074780 0.065276397 0.070543519 0.071776119 0.073564123 0.075116628 0.075755750 0.077096060 0.081420727 0.083292640 0.084497059 0.091089311 0.096242066 0.097344717 0.099436228 0.101970946 0.104043553 0.108965557 0.111366599 0.112428119 0.115620730 0.116676196 0.119208025 0.131702787 0.134212906 0.135336936 0.140150741 0.148828220 0.159525075 0.163485191 0.174757707 0.176279851 0.178123271 0.180470151 0.194444137 0.200112108 0.203908758 0.211712749 0.215625372 0.220107931 0.231983942 0.247196993 0.256076049 0.259505450 0.286653176 0.306468998 0.323874447 0.366279156 0.379417082 0.431381441 0.486259557 0.496851638 0.538985112 0.591382462 0.629625162 0.645447703 0.678679805 0.709758013 0.737536916 0.759169548 0.765777172 0.780187304 0.782031883 0.786608517 0.795948809 0.808375730 0.809373385 0.816751214 0.824649678 0.840853064 0.843532870 0.853455896 0.863335408 0.870761733 0.893798964 0.895011245 0.897029526 0.911394275 0.913981867 0.918651964 0.925463151 0.954596198 0.968714733 0.994063271 1.009950306 1.356687618 1.446177586</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63545764" y3="-1.43174593" z3="3.84921875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41853031" y3="-1.03399882" z3="4.85548958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30692237" y3="-1.83428706" z3="3.43209581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35220491" y3="-2.25822066" z3="3.98652261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22136854" y3="-0.34378865" z3="2.9510542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31422731" y3="-0.73396386" z3="1.91823235">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-0.50480836" y3="0.50021622" z3="2.89515389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58648528" y3="0.18588537" z3="3.40724857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33197623" y3="-0.62699839" z3="3.35299925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.90346032" y3="0.97588014" z3="2.70038269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.6141163" y3="0.72167093" z3="4.83691123">
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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="-2.88655224" y3="-0.34719355" z3="5.90378547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45957893" y3="-1.71886225" z3="8.10964092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03236298" y3="-0.46315455" z3="9.29531888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37139096" y3="-1.69136419" z3="8.66902113">
                           <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="-0.57092415" y3="-0.93261124" z3="8.76403137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99846056" y3="-2.72311242" z3="7.60355613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.10277217" y3="-2.26417254" z3="6.60671416">
                           <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="0.40161116" y3="-3.32711768" z3="7.74705078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48967956" y3="-4.19098203" z3="7.06191319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53008164" y3="-3.73295652" z3="8.77058322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53593848" y3="-2.34822686" z3="7.44095597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53971397" y3="-1.49445273" z3="8.14034617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52350513" y3="-2.84022393" z3="7.50794716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.42849458" y3="-1.93696328" z3="6.42111182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4579791" y3="-1.40697473" z3="5.56785183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.620841" y3="0.0352706" z3="7.2404002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93218511" y3="0.87783278" z3="7.38527172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35934698" y3="1.70465316" z3="8.47423177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35781379" y3="1.12008078" z3="9.41394883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38166641" y3="2.09855203" z3="8.32364305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68323974" y3="2.56677402" z3="8.61056077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90406824" y3="0.85081969" z3="7.29115595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63485858" y3="0.03712828" z3="7.11971186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89010727" y3="1.47368863" z3="6.3798093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50627145" y3="0.24840599" z3="7.46083968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29344565" y3="-0.42644853" z3="6.61056936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46281542" y3="-0.37040905" z3="8.37667775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43107906" y3="1.3392736" z3="7.52112219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45878016" y3="2.28588445" z3="6.72436929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99368561" y3="1.49407844" z3="8.54148518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6355,-1.4317,3.8492;-.4185,-1.034,4.8555;.3069,-1.8343,3.4321;-1.3522,-2.2582,3.9865;-1.2214,-.3438,2.9511;-1.3142,-.734,1.9182;-.5048,.5002,2.8952;-2.5865,.1859,3.4072;-3.332,-.627,3.353;-2.9035,.9759,2.7004;-2.6141,.7217,4.8369;-3.4341,1.4578,4.9697;-1.686,1.2751,5.0742;-2.8866,-.3472,5.9038;-2.6935,-.9642,8.3636;-3.4596,-1.7189,8.1096;-3.0324,-.4632,9.2953;-1.3714,-1.6914,8.669;-1.4343,-2.2017,9.6533;-.5709,-.9326,8.764;-.9985,-2.7231,7.6036;-1.1028,-2.2642,6.6067;-1.7491,-3.5344,7.6282;.4016,-3.3271,7.7471;.4897,-4.191,7.0619;.5301,-3.733,8.7706;1.5359,-2.3482,7.441;1.5397,-1.4945,8.1403;2.5235,-2.8402,7.5079;1.4285,-1.937,6.4211;-3.458,-1.407,5.5679;-2.6208,.0353,7.2404;-1.9322,.8778,7.3853;-7.3593,1.7047,8.4742;-7.3578,1.1201,9.4139;-8.3817,2.0986,8.3236;-6.6832,2.5668,8.6106;-6.9041,.8508,7.2912;-7.6349,.0371,7.1197;-6.8901,1.4737,6.3798;-5.5063,.2484,7.4608;-5.2934,-.4264,6.6106;-5.4628,-.3704,8.3767;-4.4311,1.3393,7.5211;-4.4588,2.2859,6.7244;-3.9937,1.4941,8.5415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724602783787</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">0.000389712127 0.000133737943 0.023469863940 0.008528852263</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">-0.034626045 -0.000045726 0.000037485 0.000157387 0.000483146 0.001254211 0.001682426 0.001929680 0.002194547 0.002996662 0.003437361 0.004925217 0.005178828 0.006794880 0.007828800 0.008504782 0.009301144 0.009887111 0.011281294 0.011479051 0.013453131 0.014898091 0.016693971 0.018930017 0.019979866 0.021990157 0.023756665 0.025739145 0.030552438 0.033359166 0.034095508 0.036341810 0.039685831 0.043338806 0.046897146 0.048705043 0.049582594 0.051501520 0.052773030 0.053571029 0.054478663 0.054626504 0.054961480 0.057451945 0.058940702 0.060084001 0.065292361 0.070544292 0.071777449 0.073563955 0.075115389 0.075755820 0.077096872 0.081421527 0.083293323 0.084497968 0.091088931 0.096237541 0.097346304 0.099435734 0.101970785 0.104044702 0.108966833 0.111371335 0.112431710 0.115623198 0.116675145 0.119203752 0.131705349 0.134212967 0.135335925 0.140151094 0.148827333 0.159525526 0.163492897 0.174763183 0.176283862 0.178125759 0.180473146 0.194449496 0.200116382 0.203911116 0.211708074 0.215626242 0.220108628 0.231982752 0.247184889 0.256092051 0.259504077 0.286636687 0.306466314 0.323868262 0.366278887 0.379423196 0.431385929 0.486259101 0.496853502 0.538984969 0.591383541 0.629630424 0.645460737 0.678681744 0.709758156 0.737537197 0.759171475 0.765792831 0.780189263 0.782035456 0.786608223 0.795949168 0.808379770 0.809393310 0.816751184 0.824652155 0.840862750 0.843534077 0.853455191 0.863339583 0.870775054 0.893803379 0.895011591 0.897032247 0.911400656 0.913997079 0.918666825 0.925476173 0.954595759 0.968719040 0.994078085 1.009946834 1.356701224 1.446182752</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6259323" y3="-1.41920859" z3="3.85299571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40994203" y3="-1.01111671" z3="4.85546482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31836001" y3="-1.81854482" z3="3.43744151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33636308" y3="-2.25033735" z3="3.99809162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22208412" y3="-0.34287729" z3="2.94683677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.31315067" y3="-0.7417448" z3="1.91736601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51275148" y3="0.50704381" z3="2.88380746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.590986" y3="0.17889813" z3="3.40038436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33051124" y3="-0.63968124" z3="3.34966724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.913521" y3="0.96366288" z3="2.69049532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62260281" y3="0.72019647" z3="4.82768307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44783126" y3="1.45077873" z3="4.95730589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69902991" y3="1.28237363" z3="5.06282778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88711488" y3="-0.34737025" z3="5.89815947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.69077021" y3="-0.95785891" z3="8.3592646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45947821" y3="-1.71184935" z3="8.10983968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02608229" y3="-0.45208576" z3="9.29048555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36997271" y3="-1.68722047" z3="8.66454954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43268821" y3="-2.19599661" z3="9.649986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5681204" y3="-0.92924276" z3="8.75746828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99988278" y3="-2.72043152" z3="7.60039171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09801297" y3="-2.26011752" z3="6.60259581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75646304" y3="-3.52649369" z3="7.62173528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39573661" y3="-3.3340553" z3="7.74936933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48217429" y3="-4.19541845" z3="7.05977474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51505616" y3="-3.74596409" z3="8.77159286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53865495" y3="-2.36139851" z3="7.45739661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54344934" y3="-1.51317118" z3="8.16381603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52316613" y3="-2.85990684" z3="7.52692242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44031601" y3="-1.94155091" z3="6.44033208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45545514" y3="-1.41001457" z3="5.56570223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61851171" y3="0.03826688" z3="7.23298891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93237962" y3="0.88331658" z3="7.37530186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35662835" y3="1.6970025" z3="8.48798106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35086572" y3="1.10516284" z3="9.42299937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38031063" y3="2.09099245" z3="8.34403053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68102627" y3="2.55880711" z3="8.62905202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90514282" y3="0.85291656" z3="7.29638302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63584596" y3="0.04008751" z3="7.12174015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89555924" y3="1.48254698" z3="6.38982948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.505783" y3="0.25133116" z3="7.45518374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29688489" y3="-0.41839686" z3="6.6005387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45646412" y3="-0.37206417" z3="8.36694025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43261076" y3="1.34359803" z3="7.51436108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.461179" y3="2.28905823" z3="6.71713786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99294347" y3="1.49853427" z3="8.53367042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6259,-1.4192,3.853;-.4099,-1.0111,4.8555;.3184,-1.8185,3.4374;-1.3364,-2.2503,3.9981;-1.2221,-.3429,2.9468;-1.3132,-.7417,1.9174;-.5128,.507,2.8838;-2.591,.1789,3.4004;-3.3305,-.6397,3.3497;-2.9135,.9637,2.6905;-2.6226,.7202,4.8277;-3.4478,1.4508,4.9573;-1.699,1.2824,5.0628;-2.8871,-.3474,5.8982;-2.6908,-.9579,8.3593;-3.4595,-1.7118,8.1098;-3.0261,-.4521,9.2905;-1.37,-1.6872,8.6645;-1.4327,-2.196,9.65;-.5681,-.9292,8.7575;-.9999,-2.7204,7.6004;-1.098,-2.2601,6.6026;-1.7565,-3.5265,7.6217;.3957,-3.3341,7.7494;.4822,-4.1954,7.0598;.5151,-3.746,8.7716;1.5387,-2.3614,7.4574;1.5434,-1.5132,8.1638;2.5232,-2.8599,7.5269;1.4403,-1.9416,6.4403;-3.4555,-1.41,5.5657;-2.6185,.0383,7.233;-1.9324,.8833,7.3753;-7.3566,1.697,8.488;-7.3509,1.1052,9.423;-8.3803,2.091,8.344;-6.681,2.5588,8.6291;-6.9051,.8529,7.2964;-7.6358,.0401,7.1217;-6.8956,1.4825,6.3898;-5.5058,.2513,7.4552;-5.2969,-.4184,6.6005;-5.4565,-.3721,8.3669;-4.4326,1.3436,7.5144;-4.4612,2.2891,6.7171;-3.9929,1.4985,8.5337;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724602698043</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">0.000618631803 0.000162082457 0.031901808246 0.008480628590</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">-0.034604777 -0.000071006 0.000089839 0.000153653 0.000503250 0.001256812 0.001694890 0.001934074 0.002207141 0.002998399 0.003437653 0.004924588 0.005178824 0.006795025 0.007828696 0.008505467 0.009304624 0.009887010 0.011284849 0.011479056 0.013452529 0.014902550 0.016693730 0.018924292 0.019979996 0.022023562 0.023764765 0.025738832 0.030555345 0.033358681 0.034095851 0.036342338 0.039685662 0.043338939 0.046898300 0.048705255 0.049587249 0.051503351 0.052773569 0.053572999 0.054485878 0.054629093 0.054966579 0.057451136 0.058936746 0.060087727 0.065327576 0.070544040 0.071780166 0.073564362 0.075112712 0.075756571 0.077100335 0.081417227 0.083293068 0.084501535 0.091089352 0.096236040 0.097355431 0.099438443 0.101970370 0.104047374 0.108966786 0.111374349 0.112436925 0.115628767 0.116677371 0.119204388 0.131706158 0.134212726 0.135336374 0.140151999 0.148826948 0.159532537 0.163512981 0.174771666 0.176287998 0.178126891 0.180478552 0.194454093 0.200116197 0.203914513 0.211720307 0.215623854 0.220104718 0.231988194 0.247195256 0.256095339 0.259503307 0.286657191 0.306466570 0.323878237 0.366282494 0.379445268 0.431391208 0.486260327 0.496856477 0.538985943 0.591388289 0.629634846 0.645477117 0.678683537 0.709759943 0.737538628 0.759174423 0.765799720 0.780190928 0.782040887 0.786608282 0.795951308 0.808386311 0.809442028 0.816751294 0.824655950 0.840877178 0.843535396 0.853475640 0.863354356 0.870799844 0.893821190 0.895011080 0.897033451 0.911401757 0.914039977 0.918693728 0.925510055 0.954604085 0.968730394 0.994091335 1.009960566 1.356711010 1.446189894</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63924046" y3="-1.4265719" z3="3.84290882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41524101" y3="-1.02346672" z3="4.84564987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30038298" y3="-1.82962621" z3="3.42050193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35357539" y3="-2.25388675" z3="3.98924841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23399734" y3="-0.34345072" z3="2.944146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.33308664" y3="-0.7380299" z3="1.91368504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51989739" y3="0.50222531" z3="2.88008336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59717873" y3="0.18488114" z3="3.40719398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34173687" y3="-0.62914257" z3="3.35768302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91895064" y3="0.97385734" z3="2.70160022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61804511" y3="0.72178093" z3="4.83639489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43753596" y3="1.45772011" z3="4.97232882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.6892268" y3="1.27626805" z3="5.06893411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88503283" y3="-0.34677822" z3="5.90510763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68827707" y3="-0.96164032" z3="8.36486136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45688229" y3="-1.71512788" z3="8.11412774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02313309" y3="-0.45835569" z3="9.29735227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36695874" y3="-1.69121194" z3="8.6676445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43036435" y3="-2.20501629" z3="9.65035035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56598993" y3="-0.93299946" z3="8.7654383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99436964" y3="-2.71860805" z3="7.59864308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09106887" y3="-2.25309094" z3="6.60341493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75010055" y3="-3.52556033" z3="7.61430424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40145265" y3="-3.33176992" z3="7.74596826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49009021" y3="-4.1878287" z3="7.05033769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51939914" y3="-3.75129201" z3="8.76525426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54381448" y3="-2.35584351" z3="7.46285973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54823376" y3="-1.51377209" z3="8.17651159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52834386" y3="-2.85465924" z3="7.52793895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44571662" y3="-1.92727099" z3="6.4493648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45526909" y3="-1.40803108" z3="5.57157263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61685794" y3="0.03696554" z3="7.24071235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92959904" y3="0.8809331" z3="7.38412139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36165142" y3="1.70372971" z3="8.46804825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36472406" y3="1.11927179" z3="9.40776431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38349918" y3="2.09752843" z3="8.31212872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68629589" y3="2.56591152" z3="8.60773711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90066163" y3="0.84998117" z3="7.28712274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63032854" y3="0.03612854" z3="7.11249569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88302393" y3="1.47270712" z3="6.37590816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50324113" y3="0.24857827" z3="7.46217441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28807993" y3="-0.42720963" z3="6.61366418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46196399" y3="-0.36888874" z3="8.37860937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42889937" y3="1.34011773" z3="7.52375721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45664448" y3="2.28744504" z3="6.72825578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99077319" y3="1.49355521" z3="8.54397778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6392,-1.4266,3.8429;-.4152,-1.0235,4.8456;.3004,-1.8296,3.4205;-1.3536,-2.2539,3.9892;-1.234,-.3435,2.9441;-1.3331,-.738,1.9137;-.5199,.5022,2.8801;-2.5972,.1849,3.4072;-3.3417,-.6291,3.3577;-2.919,.9739,2.7016;-2.618,.7218,4.8364;-3.4375,1.4577,4.9723;-1.6892,1.2763,5.0689;-2.885,-.3468,5.9051;-2.6883,-.9616,8.3649;-3.4569,-1.7151,8.1141;-3.0231,-.4584,9.2974;-1.367,-1.6912,8.6676;-1.4304,-2.205,9.6504;-.566,-.933,8.7654;-.9944,-2.7186,7.5986;-1.0911,-2.2531,6.6034;-1.7501,-3.5256,7.6143;.4015,-3.3318,7.746;.4901,-4.1878,7.0503;.5194,-3.7513,8.7653;1.5438,-2.3558,7.4629;1.5482,-1.5138,8.1765;2.5283,-2.8547,7.5279;1.4457,-1.9273,6.4494;-3.4553,-1.408,5.5716;-2.6169,.037,7.2407;-1.9296,.8809,7.3841;-7.3617,1.7037,8.468;-7.3647,1.1193,9.4078;-8.3835,2.0975,8.3121;-6.6863,2.5659,8.6077;-6.9007,.85,7.2871;-7.6303,.0361,7.1125;-6.883,1.4727,6.3759;-5.5032,.2486,7.4622;-5.2881,-.4272,6.6137;-5.462,-.3689,8.3786;-4.4289,1.3401,7.5238;-4.4566,2.2874,6.7283;-3.9908,1.4936,8.544;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724605176977</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">0.000399040216 0.000100268529 0.006739244162 0.001737643109</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">-0.034546801 0.000047949 0.000128319 0.000151289 0.000514657 0.001231656 0.001648109 0.001930059 0.002199229 0.002995102 0.003438182 0.004881398 0.005179102 0.006798376 0.007824930 0.008478217 0.009304482 0.009882220 0.011283077 0.011481182 0.013443766 0.014903306 0.016680930 0.018907808 0.019981626 0.022030919 0.023771049 0.025734215 0.030562253 0.033360156 0.034096056 0.036343174 0.039687059 0.043339515 0.046896432 0.048704805 0.049588625 0.051505314 0.052772127 0.053574882 0.054490679 0.054633970 0.054965128 0.057452546 0.058945536 0.060085710 0.065350806 0.070542263 0.071784959 0.073564488 0.075118730 0.075756356 0.077100410 0.081426195 0.083295513 0.084504044 0.091090623 0.096243380 0.097363982 0.099445149 0.101953448 0.104062711 0.108967773 0.111378608 0.112438880 0.115636444 0.116688163 0.119198102 0.131705920 0.134213071 0.135341149 0.140152217 0.148831755 0.159527214 0.163519920 0.174772878 0.176293778 0.178127826 0.180484824 0.194449002 0.200119778 0.203907217 0.211707668 0.215624225 0.220114878 0.231986334 0.247208323 0.256094234 0.259508846 0.286685117 0.306472543 0.323879240 0.366275945 0.379447942 0.431392264 0.486255666 0.496857494 0.538987567 0.591389208 0.629637916 0.645480073 0.678695086 0.709759101 0.737539065 0.759177095 0.765798180 0.780192474 0.782057832 0.786608470 0.795952152 0.808390079 0.809469361 0.816751981 0.824659462 0.840878056 0.843546891 0.853474628 0.863363755 0.870805213 0.893823295 0.895017644 0.897031886 0.911398561 0.914075539 0.918707041 0.925529647 0.954610819 0.968737400 0.994094413 1.009943422 1.356714548 1.446193015</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">129</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63682888" y3="-1.42489858" z3="3.84408716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41467327" y3="-1.02151794" z3="4.84699589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30406661" y3="-1.82672068" z3="3.42297281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35033038" y3="-2.25293045" z3="3.98971872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23181659" y3="-0.34300873" z3="2.94430554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32874809" y3="-0.73803837" z3="1.91375556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.5189036" y3="0.50370558" z3="2.88099961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59658723" y3="0.18332019" z3="3.40532706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33984641" y3="-0.63186662" z3="3.35540241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91885172" y3="0.97127459" z3="2.69870812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61996501" y3="0.72102732" z3="4.83427494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4409456" y3="1.45570832" z3="4.9688568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69230141" y3="1.27708853" z3="5.06753001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88639303" y3="-0.34721587" z3="5.90341679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6885469" y3="-0.96110462" z3="8.36330969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45669979" y3="-1.71486405" z3="8.11251842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02390269" y3="-0.45806011" z3="9.29550279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36715127" y3="-1.69025049" z3="8.66666368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43104131" y3="-2.20387739" z3="9.64924408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56617417" y3="-0.932251" z3="8.76465223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99449819" y3="-2.718383" z3="7.59797123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08960903" y3="-2.25314345" z3="6.60283896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75084137" y3="-3.52449569" z3="7.61316979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40064852" y3="-3.33272461" z3="7.74664026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48945732" y3="-4.18859608" z3="7.05109961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51730551" y3="-3.75204062" z3="8.76603579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54397663" y3="-2.35727676" z3="7.46440044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54810736" y3="-1.5152333" z3="8.17803052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52783855" y3="-2.85684184" z3="7.53079834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44671334" y3="-1.92873218" z3="6.45065246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45673313" y3="-1.40862126" z3="5.57039016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61745644" y3="0.03697856" z3="7.2387519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93026608" y3="0.88106613" z3="7.38151979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.360313" y3="1.70335805" z3="8.47191984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36113183" y3="1.11817008" z3="9.41107408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38242488" y3="2.09704268" z3="8.31886796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68478661" y3="2.56552079" z3="8.6107197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90188623" y3="0.85066967" z3="7.28943147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63182033" y3="0.03680165" z3="7.11584076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88619472" y3="1.47400951" z3="6.37866362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50413862" y3="0.24925005" z3="7.46143246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29013414" y3="-0.42605057" z3="6.61208854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46139322" y3="-0.36881324" z3="8.37750484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42982571" y3="1.34077807" z3="7.52201333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45799623" y3="2.28768462" z3="6.72599998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99092556" y3="1.49455934" z3="8.5417901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6368,-1.4249,3.8441;-.4147,-1.0215,4.847;.3041,-1.8267,3.423;-1.3503,-2.2529,3.9897;-1.2318,-.343,2.9443;-1.3287,-.738,1.9138;-.5189,.5037,2.881;-2.5966,.1833,3.4053;-3.3398,-.6319,3.3554;-2.9189,.9713,2.6987;-2.62,.721,4.8343;-3.4409,1.4557,4.9689;-1.6923,1.2771,5.0675;-2.8864,-.3472,5.9034;-2.6885,-.9611,8.3633;-3.4567,-1.7149,8.1125;-3.0239,-.4581,9.2955;-1.3672,-1.6903,8.6667;-1.431,-2.2039,9.6492;-.5662,-.9323,8.7647;-.9945,-2.7184,7.598;-1.0896,-2.2531,6.6028;-1.7508,-3.5245,7.6132;.4006,-3.3327,7.7466;.4895,-4.1886,7.0511;.5173,-3.752,8.766;1.544,-2.3573,7.4644;1.5481,-1.5152,8.178;2.5278,-2.8568,7.5308;1.4467,-1.9287,6.4507;-3.4567,-1.4086,5.5704;-2.6175,.037,7.2388;-1.9303,.8811,7.3815;-7.3603,1.7034,8.4719;-7.3611,1.1182,9.4111;-8.3824,2.097,8.3189;-6.6848,2.5655,8.6107;-6.9019,.8507,7.2894;-7.6318,.0368,7.1158;-6.8862,1.474,6.3787;-5.5041,.2493,7.4614;-5.2901,-.4261,6.6121;-5.4614,-.3688,8.3775;-4.4298,1.3408,7.522;-4.458,2.2877,6.726;-3.9909,1.4946,8.5418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724605588646</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">0.000129443040 0.000033818770 0.007797790138 0.002509544309</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003476432565 0.002317621710</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034523595 -0.000080996 0.000097375 0.000151526 0.000491942 0.001212407 0.001660415 0.001931241 0.002207829 0.003012629 0.003429964 0.004816234 0.005180599 0.006805259 0.007817826 0.008461251 0.009297500 0.009882898 0.011258357 0.011486461 0.013426848 0.014903398 0.016675180 0.018873075 0.019982542 0.022060084 0.023794772 0.025728429 0.030567542 0.033360523 0.034096905 0.036346984 0.039685300 0.043341005 0.046897005 0.048704912 0.049594236 0.051508013 0.052770457 0.053577421 0.054499013 0.054642580 0.054971805 0.057451359 0.058948406 0.060087462 0.065374416 0.070543119 0.071795568 0.073564327 0.075121569 0.075762424 0.077100665 0.081438068 0.083294578 0.084512025 0.091092247 0.096236731 0.097388872 0.099424089 0.101914049 0.104064929 0.108967202 0.111381758 0.112442725 0.115642503 0.116697025 0.119196938 0.131706546 0.134210924 0.135336918 0.140152822 0.148836194 0.159532455 0.163548225 0.174792136 0.176316630 0.178129551 0.180503324 0.194460456 0.200122668 0.203910397 0.211700559 0.215624400 0.220118388 0.231986867 0.247213562 0.256095142 0.259512070 0.286693247 0.306474159 0.323880468 0.366288086 0.379472768 0.431398182 0.486250971 0.496861643 0.538991522 0.591389989 0.629645771 0.645487653 0.678705416 0.709754946 0.737538563 0.759178227 0.765819868 0.780192659 0.782075677 0.786608454 0.795952930 0.808399489 0.809539979 0.816752441 0.824666732 0.840883724 0.843573462 0.853472324 0.863368562 0.870825469 0.893834825 0.895019746 0.897036889 0.911398347 0.914097654 0.918727129 0.925543831 0.954625314 0.968762592 0.994087996 1.009938908 1.356721522 1.446199003</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">130</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63315703" y3="-1.42114481" z3="3.8447006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41246088" y3="-1.01564771" z3="4.84720902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30875353" y3="-1.82126464" z3="3.4245466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34456982" y3="-2.25101173" z3="3.991073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23054099" y3="-0.34190172" z3="2.94301448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32599303" y3="-0.73852805" z3="1.91297591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51979724" y3="0.50656581" z3="2.87892147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59670284" y3="0.18149106" z3="3.40272263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.337832" y3="-0.63568826" z3="3.35337649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92058908" y3="0.96795953" z3="2.69520366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62214419" y3="0.72042824" z3="4.83108422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44465097" y3="1.45343672" z3="4.96433539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69595107" y3="1.27886538" z3="5.06438708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88704296" y3="-0.34763197" z3="5.90093533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68899272" y3="-0.96038674" z3="8.3609564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45735488" y3="-1.71413287" z3="8.11054592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02429631" y3="-0.45644973" z3="9.29286122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36796626" y3="-1.68980574" z3="8.66509664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43243894" y3="-2.20308268" z3="9.64799618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5668925" y3="-0.93172802" z3="8.76314258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99491009" y3="-2.71816857" z3="7.59711407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.08831421" y3="-2.25275936" z3="6.60164133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75221612" y3="-3.52350334" z3="7.61132377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3992235" y3="-3.33426038" z3="7.74810868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48827142" y3="-4.19001442" z3="7.05227075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51343806" y3="-3.75422396" z3="8.76756023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.544327" y3="-2.36020312" z3="7.46888623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54843205" y3="-1.51893659" z3="8.18354703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52753003" y3="-2.86124958" z3="7.5362559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44947696" y3="-1.93053284" z3="6.45541057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45677662" y3="-1.40955074" z3="5.56845217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6174731" y3="0.03696797" z3="7.23584282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93084751" y3="0.88158825" z3="7.37833266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35831386" y3="1.70313863" z3="8.47676698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.35591077" y3="1.11803908" z3="9.41601955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3811499" y3="2.09627772" z3="8.32666575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68281291" y3="2.56569252" z3="8.61349623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90312024" y3="0.85051021" z3="7.29288956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63338119" y3="0.03648683" z3="7.12138097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.89023216" y3="1.4739006" z3="6.38206748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50471374" y3="0.24948901" z3="7.46093309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29249605" y3="-0.42514467" z3="6.61069281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45946211" y3="-0.36905109" z3="8.37646239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43108266" y3="1.34171635" z3="7.51950426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.46018024" y3="2.2876743" z3="6.72263971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99065412" y3="1.49623133" z3="8.53853846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6332,-1.4211,3.8447;-.4125,-1.0156,4.8472;.3088,-1.8213,3.4245;-1.3446,-2.251,3.9911;-1.2305,-.3419,2.943;-1.326,-.7385,1.913;-.5198,.5066,2.8789;-2.5967,.1815,3.4027;-3.3378,-.6357,3.3534;-2.9206,.968,2.6952;-2.6221,.7204,4.8311;-3.4447,1.4534,4.9643;-1.696,1.2789,5.0644;-2.887,-.3476,5.9009;-2.689,-.9604,8.361;-3.4574,-1.7141,8.1105;-3.0243,-.4564,9.2929;-1.368,-1.6898,8.6651;-1.4324,-2.2031,9.648;-.5669,-.9317,8.7631;-.9949,-2.7182,7.5971;-1.0883,-2.2528,6.6016;-1.7522,-3.5235,7.6113;.3992,-3.3343,7.7481;.4883,-4.19,7.0523;.5134,-3.7542,8.7676;1.5443,-2.3602,7.4689;1.5484,-1.5189,8.1835;2.5275,-2.8612,7.5363;1.4495,-1.9305,6.4554;-3.4568,-1.4096,5.5685;-2.6175,.037,7.2358;-1.9308,.8816,7.3783;-7.3583,1.7031,8.4768;-7.3559,1.118,9.416;-8.3811,2.0963,8.3267;-6.6828,2.5657,8.6135;-6.9031,.8505,7.2929;-7.6334,.0365,7.1214;-6.8902,1.4739,6.3821;-5.5047,.2495,7.4609;-5.2925,-.4251,6.6107;-5.4595,-.3691,8.3765;-4.4311,1.3417,7.5195;-4.4602,2.2877,6.7226;-3.9907,1.4962,8.5385;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724605352532</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">0.000238318777 0.000054870290 0.012555366326 0.003631639515</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001888227215 0.001258818143</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034435602 0.000028891 0.000060714 0.000131802 0.000519396 0.001199914 0.001527263 0.001926217 0.002160775 0.003023120 0.003347033 0.004526545 0.005175964 0.006792002 0.007713191 0.008435200 0.009278615 0.009860700 0.011047388 0.011480816 0.013362835 0.014894397 0.016648776 0.018582911 0.019983698 0.022031762 0.023784528 0.025720669 0.030559348 0.033359949 0.034097486 0.036347528 0.039681674 0.043340590 0.046896241 0.048707498 0.049594737 0.051508825 0.052767861 0.053574553 0.054508167 0.054646009 0.054977145 0.057452877 0.058940702 0.060085179 0.065374591 0.070544020 0.071793907 0.073562538 0.075127583 0.075763186 0.077100622 0.081349565 0.083277893 0.084471430 0.091089337 0.096199541 0.097387860 0.099326031 0.101762851 0.104059408 0.108959243 0.111362340 0.112439113 0.115648796 0.116686456 0.119146594 0.131707209 0.134202438 0.135330711 0.140153538 0.148830672 0.159528847 0.163552401 0.174781309 0.176311909 0.178131199 0.180493203 0.194380439 0.200120668 0.203909385 0.211459611 0.215623602 0.220107040 0.231987040 0.247194913 0.256089641 0.259508902 0.286687524 0.306470825 0.323844627 0.366250740 0.379473011 0.431389153 0.486219441 0.496861676 0.538988262 0.591387393 0.629649868 0.645494686 0.678706484 0.709734237 0.737537869 0.759178035 0.765822745 0.780194349 0.782083738 0.786607425 0.795954452 0.808402367 0.809557552 0.816752622 0.824633726 0.840877678 0.843575580 0.853164717 0.863355929 0.870818176 0.893829669 0.895014090 0.897025232 0.911390770 0.914043114 0.918729698 0.925473660 0.954605114 0.968775513 0.994076872 1.009913024 1.356714336 1.446195790</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">131</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63679811" y3="-1.42520475" z3="3.84457134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41498216" y3="-1.02253618" z3="4.84790077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30408063" y3="-1.82695904" z3="3.42355562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35048347" y3="-2.25332641" z3="3.98926216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.23118429" y3="-0.34245532" z3="2.94525013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32822699" y3="-0.73681896" z3="1.91450461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51785231" y3="0.50393502" z3="2.88249355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59563549" y3="0.18432668" z3="3.40637245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33918397" y3="-0.63060738" z3="3.35622361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91754577" y3="0.9726706" z3="2.70002146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61883536" y3="0.72160377" z3="4.83541192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.43949229" y3="1.45651991" z3="4.97015938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69099329" y3="1.27727407" z3="5.06880334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88567932" y3="-0.34690695" z3="5.90420954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6886674" y3="-0.96129272" z3="8.36410901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45692016" y3="-1.71496891" z3="8.11327365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02399244" y3="-0.45811418" z3="9.29631138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36732767" y3="-1.69057555" z3="8.66740888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43067745" y3="-2.20329314" z3="9.65059358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56618682" y3="-0.93251081" z3="8.76418168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99539862" y3="-2.719602" z3="7.59946504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09276584" y3="-2.2556845" z3="6.60377749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75094303" y3="-3.52654473" z3="7.61699927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40059913" y3="-3.33239347" z3="7.74672052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48870443" y3="-4.18993699" z3="7.05305711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51967478" y3="-3.74923184" z3="8.76692251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54246634" y3="-2.35666827" z3="7.45980908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54704952" y3="-1.51250655" z3="8.17099166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5270407" y3="-2.85507833" z3="7.52584892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44314653" y3="-1.93111646" z3="6.44502009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45590484" y3="-1.40821897" z3="5.5707101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61726954" y3="0.03693771" z3="7.23969615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93020414" y3="0.88107634" z3="7.38292882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36067726" y3="1.70388003" z3="8.46995601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36167827" y3="1.11998255" z3="9.4099408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3828596" y3="2.09710211" z3="8.3159022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68538061" y3="2.56640586" z3="8.60776332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90166342" y3="0.84965791" z3="7.28876831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63147005" y3="0.03551436" z3="7.11584921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88562261" y3="1.47189383" z3="6.37723233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50396524" y3="0.24854073" z3="7.46211068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28943052" y3="-0.42730281" z3="6.61336924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4617095" y3="-0.36887577" z3="8.37861348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.42986884" y3="1.34036043" z3="7.52267144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45813957" y3="2.28721572" z3="6.72661537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99111462" y3="1.49428958" z3="8.54253101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6368,-1.4252,3.8446;-.415,-1.0225,4.8479;.3041,-1.827,3.4236;-1.3505,-2.2533,3.9893;-1.2312,-.3425,2.9453;-1.3282,-.7368,1.9145;-.5179,.5039,2.8825;-2.5956,.1843,3.4064;-3.3392,-.6306,3.3562;-2.9175,.9727,2.7;-2.6188,.7216,4.8354;-3.4395,1.4565,4.9702;-1.691,1.2773,5.0688;-2.8857,-.3469,5.9042;-2.6887,-.9613,8.3641;-3.4569,-1.715,8.1133;-3.024,-.4581,9.2963;-1.3673,-1.6906,8.6674;-1.4307,-2.2033,9.6506;-.5662,-.9325,8.7642;-.9954,-2.7196,7.5995;-1.0928,-2.2557,6.6038;-1.7509,-3.5265,7.617;.4006,-3.3324,7.7467;.4887,-4.1899,7.0531;.5197,-3.7492,8.7669;1.5425,-2.3567,7.4598;1.547,-1.5125,8.171;2.527,-2.8551,7.5258;1.4431,-1.9311,6.445;-3.4559,-1.4082,5.5707;-2.6173,.0369,7.2397;-1.9302,.8811,7.3829;-7.3607,1.7039,8.47;-7.3617,1.12,9.4099;-8.3829,2.0971,8.3159;-6.6854,2.5664,8.6078;-6.9017,.8497,7.2888;-7.6315,.0355,7.1158;-6.8856,1.4719,6.3772;-5.504,.2485,7.4621;-5.2894,-.4273,6.6134;-5.4617,-.3689,8.3786;-4.4299,1.3404,7.5227;-4.4581,2.2872,6.7266;-3.9911,1.4943,8.5425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724605719566</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">0.000133579678 0.000029001962 0.007328221239 0.001665565066</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003368775897 0.002245850598</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034361110 0.000046749 0.000122576 0.000158866 0.000503146 0.001189092 0.001497203 0.001924493 0.002144925 0.003021805 0.003320899 0.004479705 0.005175398 0.006790405 0.007698822 0.008428028 0.009282726 0.009854471 0.010947846 0.011483802 0.013357219 0.014892636 0.016647498 0.018536547 0.019985304 0.022039404 0.023801981 0.025718285 0.030564636 0.033359918 0.034098187 0.036349995 0.039683985 0.043342061 0.046897381 0.048707524 0.049599375 0.051511011 0.052767341 0.053579184 0.054514166 0.054652211 0.054983393 0.057452869 0.058945017 0.060086590 0.065387707 0.070544043 0.071801751 0.073562690 0.075131456 0.075766939 0.077097138 0.081354442 0.083275535 0.084475656 0.091090806 0.096192729 0.097402062 0.099317377 0.101742431 0.104065914 0.108959931 0.111364361 0.112444448 0.115654785 0.116691140 0.119123681 0.131707328 0.134203083 0.135331916 0.140155046 0.148833678 0.159534089 0.163571482 0.174794385 0.176325765 0.178132670 0.180503985 0.194392276 0.200121893 0.203909838 0.211424582 0.215623539 0.220107287 0.231981821 0.247184826 0.256081577 0.259514550 0.286674981 0.306468733 0.323835815 0.366255678 0.379489758 0.431395111 0.486216910 0.496864125 0.538989279 0.591388911 0.629654651 0.645509219 0.678713749 0.709734293 0.737538166 0.759182146 0.765833680 0.780196259 0.782097715 0.786607559 0.795957001 0.808406916 0.809606688 0.816753112 0.824628807 0.840882612 0.843590602 0.853084839 0.863354525 0.870830081 0.893838970 0.895015430 0.897023160 0.911389941 0.914076129 0.918751487 0.925484369 0.954613997 0.968792986 0.994084392 1.009908037 1.356719712 1.446199130</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">132</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63470652" y3="-1.4236919" z3="3.84694155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41445668" y3="-1.02074197" z3="4.85050308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30712209" y3="-1.82457585" z3="3.42708723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34777728" y3="-2.25243811" z3="3.99088859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22908241" y3="-0.34168492" z3="2.94679618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32450581" y3="-0.73639316" z3="1.91596381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51650198" y3="0.5054019" z3="2.88472896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59461315" y3="0.18387475" z3="3.40631112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33735005" y3="-0.63174451" z3="3.355795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91659005" y3="0.97158682" z3="2.69932023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.61969096" y3="0.72177936" z3="4.83512945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44151289" y3="1.45559205" z3="4.96895703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69283437" y3="1.2789419" z3="5.06898361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88581088" y3="-0.34658796" z3="5.90420885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68818016" y3="-0.96013124" z3="8.36436646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45668579" y3="-1.71381397" z3="8.11428975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.0229341" y3="-0.45653214" z3="9.29653171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36678049" y3="-1.68946815" z3="8.66720693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42917347" y3="-2.20072654" z3="9.65115596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56515673" y3="-0.93170385" z3="8.76196722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99671784" y3="-2.72041916" z3="7.60039411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09561711" y3="-2.25838655" z3="6.6040432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7523408" y3="-3.52711951" z3="7.62068808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39939609" y3="-3.33317194" z3="7.74678223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48615899" y3="-4.19266941" z3="7.05536688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52017536" y3="-3.74712462" z3="8.7678921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54100884" y3="-2.3585298" z3="7.45524673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54635331" y3="-1.51205015" z3="8.16366344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52551778" y3="-2.8568389" z3="7.5219017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.44052424" y3="-1.93642092" z3="6.43910451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45561697" y3="-1.40822914" z3="5.5710038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61728144" y3="0.03768921" z3="7.23956078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93054284" y3="0.88212795" z3="7.38244088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36109629" y3="1.70319078" z3="8.47024895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36195324" y3="1.11926399" z3="9.41020021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3833457" y3="2.09624187" z3="8.31629659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68594722" y3="2.56579327" z3="8.60808541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.9019587" y3="0.84913877" z3="7.28898348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63155558" y3="0.03482779" z3="7.11612209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88618315" y3="1.47138025" z3="6.37747186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50406521" y3="0.248449" z3="7.4621731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28940692" y3="-0.42743038" z3="6.61349133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46152491" y3="-0.36882483" z3="8.37874149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43029625" y3="1.34056105" z3="7.52243797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45891485" y3="2.28725085" z3="6.72621463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.9915167" y3="1.49481422" z3="8.54219995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6347,-1.4237,3.8469;-.4145,-1.0207,4.8505;.3071,-1.8246,3.4271;-1.3478,-2.2524,3.9909;-1.2291,-.3417,2.9468;-1.3245,-.7364,1.916;-.5165,.5054,2.8847;-2.5946,.1839,3.4063;-3.3374,-.6317,3.3558;-2.9166,.9716,2.6993;-2.6197,.7218,4.8351;-3.4415,1.4556,4.969;-1.6928,1.2789,5.069;-2.8858,-.3466,5.9042;-2.6882,-.9601,8.3644;-3.4567,-1.7138,8.1143;-3.0229,-.4565,9.2965;-1.3668,-1.6895,8.6672;-1.4292,-2.2007,9.6512;-.5652,-.9317,8.762;-.9967,-2.7204,7.6004;-1.0956,-2.2584,6.604;-1.7523,-3.5271,7.6207;.3994,-3.3332,7.7468;.4862,-4.1927,7.0554;.5202,-3.7471,8.7679;1.541,-2.3585,7.4552;1.5464,-1.5121,8.1637;2.5255,-2.8568,7.5219;1.4405,-1.9364,6.4391;-3.4556,-1.4082,5.571;-2.6173,.0377,7.2396;-1.9305,.8821,7.3824;-7.3611,1.7032,8.4702;-7.362,1.1193,9.4102;-8.3833,2.0962,8.3163;-6.6859,2.5658,8.6081;-6.902,.8491,7.289;-7.6316,.0348,7.1161;-6.8862,1.4714,6.3775;-5.5041,.2484,7.4622;-5.2894,-.4274,6.6135;-5.4615,-.3688,8.3787;-4.4303,1.3406,7.5224;-4.4589,2.2873,6.7262;-3.9915,1.4948,8.5422;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724605853629</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">0.000111836966 0.000018928714 0.004185624679 0.001415849935</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004023714319 0.002682476213</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034251902 0.000046675 0.000129383 0.000142650 0.000486569 0.001173963 0.001418833 0.001923503 0.002102695 0.003021760 0.003298267 0.004422600 0.005174356 0.006777775 0.007675975 0.008415764 0.009281247 0.009852540 0.010859650 0.011481130 0.013346700 0.014890891 0.016643407 0.018456489 0.019985787 0.022033168 0.023811462 0.025712104 0.030562857 0.033359552 0.034098551 0.036351376 0.039683039 0.043342346 0.046897971 0.048706202 0.049601668 0.051512672 0.052766454 0.053579826 0.054517334 0.054655104 0.054988314 0.057452083 0.058944623 0.060086231 0.065399796 0.070539782 0.071804752 0.073562893 0.075131230 0.075768443 0.077086060 0.081357805 0.083271590 0.084478482 0.091091975 0.096167653 0.097403420 0.099301001 0.101695258 0.104067530 0.108958498 0.111358656 0.112446568 0.115657493 0.116680060 0.119078379 0.131707252 0.134202577 0.135329285 0.140155411 0.148833520 0.159535311 0.163583539 0.174799197 0.176332295 0.178133593 0.180506522 0.194392820 0.200122120 0.203908348 0.211341624 0.215622544 0.220097299 0.231976017 0.247161852 0.256072537 0.259514645 0.286659434 0.306465156 0.323814992 0.366240955 0.379496167 0.431390849 0.486209778 0.496864988 0.538989743 0.591385899 0.629655735 0.645511657 0.678715511 0.709722650 0.737537808 0.759183318 0.765826278 0.780196547 0.782100043 0.786607350 0.795957030 0.808407570 0.809617074 0.816753125 0.824619163 0.840883308 0.843592420 0.852936534 0.863340707 0.870829643 0.893840075 0.895013524 0.897017320 0.911387745 0.914060311 0.918752565 0.925461191 0.954604824 0.968796290 0.994084547 1.009849189 1.356721266 1.446199630</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="-0.63375731" y3="-1.42199235" z3="3.84771249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41408297" y3="-1.01900771" z3="4.85138843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30847402" y3="-1.82197867" z3="3.42797551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34608143" y3="-2.25146397" z3="3.99134171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.22897332" y3="-0.34043056" z3="2.9475286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.32420426" y3="-0.73520112" z3="1.91675822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.51705446" y3="0.50720214" z3="2.88538039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59481868" y3="0.18411546" z3="3.40709243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3368669" y3="-0.63217488" z3="3.35686999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.91759242" y3="0.97140726" z3="2.69995891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.62008347" y3="0.72228668" z3="4.83576055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.44240396" y3="1.45553327" z3="4.96955103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.69361398" y3="1.2801341" z3="5.06936354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8853538" y3="-0.34604309" z3="5.90506872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68714461" y3="-0.95896126" z3="8.36535285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45610815" y3="-1.71246851" z3="8.11618457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02093482" y3="-0.45496665" z3="9.2976409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36576653" y3="-1.68876167" z3="8.66722556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42728346" y3="-2.19910977" z3="9.65173445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56364328" y3="-0.93129192" z3="8.76037153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99747417" y3="-2.7209722" z3="7.60101763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.09738375" y3="-2.26006349" z3="6.60419967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7534971" y3="-3.52728525" z3="7.62320839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39842121" y3="-3.33441289" z3="7.74656892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4838473" y3="-4.19490755" z3="7.05627673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52017469" y3="-3.74689393" z3="8.76819141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54029794" y3="-2.36082101" z3="7.45234206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54674177" y3="-1.51326468" z3="8.15947782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52468665" y3="-2.85950275" z3="7.51889103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.43901238" y3="-1.94024235" z3="6.4356441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45463472" y3="-1.40806837" z3="5.57218355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61688529" y3="0.03863563" z3="7.24030194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93051102" y3="0.88342043" z3="7.38293516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36201913" y3="1.70345867" z3="8.46768138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36334571" y3="1.12115859" z3="9.40865715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.38432759" y3="2.09580379" z3="8.31223855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.687325" y3="2.56660985" z3="8.60446839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.90162139" y3="0.8475461" z3="7.2882465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.63075352" y3="0.03262809" z3="7.11616098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.88534248" y3="1.46827379" z3="6.37569001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50363308" y3="0.24767351" z3="7.46355846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2880661" y3="-0.42941803" z3="6.61604759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.46156532" y3="-0.36821004" z3="8.38112106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.43032498" y3="1.34037819" z3="7.52314123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.45965945" y3="2.28680447" z3="6.7265715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.99148714" y3="1.49530091" z3="8.54280667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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 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:-.6338,-1.422,3.8477;-.4141,-1.019,4.8514;.3085,-1.822,3.428;-1.3461,-2.2515,3.9913;-1.229,-.3404,2.9475;-1.3242,-.7352,1.9168;-.5171,.5072,2.8854;-2.5948,.1841,3.4071;-3.3369,-.6322,3.3569;-2.9176,.9714,2.7;-2.6201,.7223,4.8358;-3.4424,1.4555,4.9696;-1.6936,1.2801,5.0694;-2.8854,-.346,5.9051;-2.6871,-.959,8.3654;-3.4561,-1.7125,8.1162;-3.0209,-.455,9.2976;-1.3658,-1.6888,8.6672;-1.4273,-2.1991,9.6517;-.5636,-.9313,8.7604;-.9975,-2.721,7.601;-1.0974,-2.2601,6.6042;-1.7535,-3.5273,7.6232;.3984,-3.3344,7.7466;.4838,-4.1949,7.0563;.5202,-3.7469,8.7682;1.5403,-2.3608,7.4523;1.5467,-1.5133,8.1595;2.5247,-2.8595,7.5189;1.439,-1.9402,6.4356;-3.4546,-1.4081,5.5722;-2.6169,.0386,7.2403;-1.9305,.8834,7.3829;-7.362,1.7035,8.4677;-7.3633,1.1212,9.4087;-8.3843,2.0958,8.3122;-6.6873,2.5666,8.6045;-6.9016,.8475,7.2882;-7.6308,.0326,7.1162;-6.8853,1.4683,6.3757;-5.5036,.2477,7.4636;-5.2881,-.4294,6.616;-5.4616,-.3682,8.3811;-4.4303,1.3404,7.5231;-4.4597,2.2868,6.7266;-3.9915,1.4953,8.5428;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.724605929362</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">-154.86237246 27.84725600 31.14825953 32.60591746 48.66339895 65.88539912 79.35990012 93.94536560 108.42452073 118.61802176 124.86289347 142.71377855 152.87165526 156.85050674 196.00826954 206.22473938 239.77012747 250.24517081 273.46980022 290.00666386 295.15562324 315.75435647 323.23537780 350.97691131 382.67261923 394.08680012 417.71421840 497.80453702 513.70411250 532.82097356 583.96965128 605.36402588 689.20816908 751.08296612 753.90290419 777.03420228 790.67879574 805.43899237 813.65853616 847.71072311 887.47925052 890.80058720 895.18492498 913.74664725 931.03473517 953.25805422 958.47799715 975.30559308 997.64749256 1009.58847485 1030.14683523 1042.44300538 1075.07245601 1087.99654037 1102.88115612 1114.15957123 1116.24900193 1118.45978273 1130.74195315 1143.36385889 1155.72229723 1160.11945253 1197.98807690 1228.96788264 1254.45509714 1261.90991385 1271.19217406 1281.46457638 1306.93870237 1314.48458265 1316.47238336 1335.27272635 1351.01139750 1364.43411739 1365.95015158 1379.03104226 1381.62092005 1386.37488016 1387.23391539 1403.33002373 1407.58588598 1416.07148650 1424.15215551 1425.50334504 1430.74342281 1464.22573479 1465.84827409 1470.30927101 1475.57393413 1476.70118625 1479.94777002 1482.30300454 1484.19904302 1486.04579969 1491.43994529 1492.52549688 1495.82969684 1501.56871814 1502.53210886 1502.70377685 1516.31598983 1663.76721525 1704.09855141 2861.61464168 2966.27308838 2987.74656804 2998.61124164 3004.30640684 3008.50278881 3011.38587552 3022.59596656 3023.28766579 3023.81366748 3030.39953097 3032.25502317 3041.01039827 3045.31749796 3051.13850797 3060.61791898 3062.31737710 3076.32524232 3083.45287214 3088.26894287 3098.47940322 3102.49756179 3107.71472640 3109.53058426 3121.55572284 3124.21990337 3129.88980630 3140.53037892 3141.07613670</array>
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                        <bond atomRefs2="a44 a46" order="S"/>
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                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
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</formula>
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                        <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:-2.7784,2.2619,.3409;-2.6098,1.4161,-.3478;-3.8474,2.5407,.282;-2.5575,1.8898,1.3552;-1.8752,3.441,-.0172;-2.1504,4.3142,.6068;-2.0741,3.7404,-1.066;-.3763,3.1633,.1498;-.1537,2.9808,1.2159;.1786,4.0705,-.1556;.1351,1.9517,-.6261;1.2217,2.0421,-.8328;-.3443,1.8825,-1.6208;.0004,.6211,.1265;-.0876,-1.9127,-.0734;.1579,-1.8864,1.0037;.593,-2.6567,-.5403;-1.531,-2.4229,-.2346;-1.577,-3.5125,-.0243;-1.8273,-2.299,-1.2942;-2.5233,-1.7038,.6798;-2.3657,-.6156,.5967;-2.2726,-1.9527,1.7273;-3.9973,-2.0313,.4226;-4.6041,-1.6202,1.2515;-4.1457,-3.1295,.4486;-4.5376,-1.4766,-.896;-4.0132,-1.9083,-1.7661;-5.6155,-1.6921,-1.0144;-4.402,-.381,-.9404;-.0906,.6367,1.3732;.1701,-.5477,-.6533;.0237,-.445,-1.7364;5.242,-1.2047,.1459;5.1021,-2.2739,.3945;6.2857,-.9346,.3927;5.1138,-1.091,-.9448;4.2404,-.3269,.8956;4.4335,-.3925,1.9836;4.391,.7261,.6008;2.776,-.6789,.619;2.1242,-.0653,1.2684;2.5788,-1.7358,.8783;2.4086,-.428,-.8478;2.7774,.6086,-1.414;2.2696,-1.3625,-1.4508;</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">-738.724605929362</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417893320955</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.306712608407</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">0.435822446181</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439599184458</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285006744904</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">0.000053778801</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">0.000119116956</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367932068379</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356673860983</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">-738.724605929362</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417893320955</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.306712608407</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">0.435822446181</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439599184458</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285006744904</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">0.000053778801</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">0.000119116956</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367932068379</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356673860983</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-0.63375731" y3="-1.42199235" z3="3.84771249">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-0.41408297" y3="-1.01900771" z3="4.85138843">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="0.30847402" y3="-1.82197867" z3="3.42797551">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.34608143" y3="-2.25146397" z3="3.99134171">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.22897332" y3="-0.34043056" z3="2.9475286">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.32420426" y3="-0.73520112" z3="1.91675822">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-0.51705446" y3="0.50720214" z3="2.88538039">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.59481868" y3="0.18411546" z3="3.40709243">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.3368669" y3="-0.63217488" z3="3.35686999">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.91759242" y3="0.97140726" z3="2.69995891">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.62008347" y3="0.72228668" z3="4.83576055">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.44240396" y3="1.45553327" z3="4.96955103">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-1.69361398" y3="1.2801341" z3="5.06936354">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.8853538" y3="-0.34604309" z3="5.90506872">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.68714461" y3="-0.95896126" z3="8.36535285">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.45610815" y3="-1.71246851" z3="8.11618457">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-3.02093482" y3="-0.45496665" z3="9.2976409">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.36576653" y3="-1.68876167" z3="8.66722556">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.42728346" y3="-2.19910977" z3="9.65173445">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.56364328" y3="-0.93129192" z3="8.76037153">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.99747417" y3="-2.7209722" z3="7.60101763">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-1.09738375" y3="-2.26006349" z3="6.60419967">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-1.7534971" y3="-3.52728525" z3="7.62320839">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.39842121" y3="-3.33441289" z3="7.74656892">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.4838473" y3="-4.19490755" z3="7.05627673">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="0.52017469" y3="-3.74689393" z3="8.76819141">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.54029794" y3="-2.36082101" z3="7.45234206">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.54674177" y3="-1.51326468" z3="8.15947782">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="2.52468665" y3="-2.85950275" z3="7.51889103">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.43901238" y3="-1.94024235" z3="6.4356441">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.45463472" y3="-1.40806837" z3="5.57218355">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.61688529" y3="0.03863563" z3="7.24030194">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.93051102" y3="0.88342043" z3="7.38293516">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.36201913" y3="1.70345867" z3="8.46768138">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.36334571" y3="1.12115859" z3="9.40865715">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-8.38432759" y3="2.09580379" z3="8.31223855">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-6.687325" y3="2.56660985" z3="8.60446839">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.90162139" y3="0.8475461" z3="7.2882465">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-7.63075352" y3="0.03262809" z3="7.11616098">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-6.88534248" y3="1.46827379" z3="6.37569001">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.50363308" y3="0.24767351" z3="7.46355846">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.2880661" y3="-0.42941803" z3="6.61604759">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.46156532" y3="-0.36821004" z3="8.38112106">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.43032498" y3="1.34037819" z3="7.52314123">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-4.45965945" y3="2.28680447" z3="6.7265715">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.99148714" y3="1.49530091" z3="8.54280667">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" 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 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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