<?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="-0.52392542" y3="-2.09791102" z3="3.19014153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38634916" y3="-1.57327063" z3="2.22569341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.38119499" y3="-3.17894792" z3="3.01038438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.28433145" y3="-1.76172959" z3="3.8656513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.89342269" y3="-1.80028352" z3="3.7949236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01611452" y3="-2.35531782" z3="4.74133021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.68844861" y3="-2.17924613" z3="3.12482595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12730957" y3="-0.31077843" z3="4.05392352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.12946006" y3="0.2298266" z3="3.08571389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27338664" y3="0.09482263" z3="4.63037991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.424606" y3="-0.01983455" z3="4.81665867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27793169" y3="-0.47819241" z3="4.28494329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.59512718" y3="1.07096253" z3="4.88510012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.41032105" y3="-0.59260163" z3="6.23505035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39447572" y3="-0.43853823" z3="8.5406656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.16232752" y3="-1.20929195" z3="8.736383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47500309" y3="0.31444532" z3="9.35418252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00684392" y3="-1.0983509" z3="8.64623963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87973695" y3="-1.53861802" z3="9.6579264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22022203" y3="-0.32253017" z3="8.5476524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.76967274" y3="-2.17815138" z3="7.59305876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82938509" y3="-1.70867001" z3="6.5950165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.6029122" y3="-2.90468957" z3="7.62332081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56602888" y3="-2.90691376" z3="7.72543168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.63136918" y3="-3.3883212" z3="8.720941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39072953" y3="-2.16853111" z3="7.69019103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.77848107" y3="-3.95829956" z3="6.63766574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.74226134" y3="-3.49832485" z3="5.63388871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75191391" y3="-4.47136954" z3="6.74299189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.01601315" y3="-4.72545593" z3="6.67304549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04287712" y3="-1.63652201" z3="6.47363115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71263125" y3="0.18726868" z3="7.20756928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9705659" y3="0.89690699" z3="6.81596646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.17925669" y3="2.70612553" z3="7.32060487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.93850525" y3="3.4181772" z3="7.6967495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.6879845" y3="1.98349039" z3="6.65618722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4371295" y3="3.24591395" z3="6.71078677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47348187" y3="1.97487142" z3="8.46231689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.05877089" y3="2.71663524" z3="9.1742722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21482979" y3="1.38414148" z3="9.03666389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3433575" y3="1.04603408" z3="7.9879644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.71117931" y3="0.39479792" z3="7.17475893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03675499" y3="0.38138237" z3="8.81378392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12166066" y3="1.82742895" z3="7.50257671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18514213" y3="2.56147315" z3="6.50035903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.46076683" y3="2.13644365" z3="8.36037574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.5239,-2.0979,3.1901;-.3863,-1.5733,2.2257;-.3812,-3.1789,3.0104;.2843,-1.7617,3.8657;-1.8934,-1.8003,3.7949;-2.0161,-2.3553,4.7413;-2.6884,-2.1792,3.1248;-2.1273,-.3108,4.0539;-2.1295,.2298,3.0857;-1.2734,.0948,4.6304;-3.4246,-.0198,4.8167;-4.2779,-.4782,4.2849;-3.5951,1.071,4.8851;-3.4103,-.5926,6.2351;-2.3945,-.4385,8.5407;-3.1623,-1.2093,8.7364;-2.475,.3144,9.3542;-1.0068,-1.0984,8.6462;-.8797,-1.5386,9.6579;-.2202,-.3225,8.5477;-.7697,-2.1782,7.5931;-.8294,-1.7087,6.595;-1.6029,-2.9047,7.6233;.566,-2.9069,7.7254;.6314,-3.3883,8.7209;1.3907,-2.1685,7.6902;.7785,-3.9583,6.6377;.7423,-3.4983,5.6339;1.7519,-4.4714,6.743;-.016,-4.7255,6.673;-4.0429,-1.6365,6.4736;-2.7126,.1873,7.2076;-1.9706,.8969,6.816;-7.1793,2.7061,7.3206;-7.9385,3.4182,7.6967;-7.688,1.9835,6.6562;-6.4371,3.2459,6.7108;-6.4735,1.9749,8.4623;-6.0588,2.7166,9.1743;-7.2148,1.3841,9.0367;-5.3434,1.046,7.988;-5.7112,.3948,7.1748;-5.0368,.3814,8.8138;-4.1217,1.8274,7.5026;-4.1851,2.5615,6.5004;-3.4608,2.1364,8.3604;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725345276171</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">0.008972871606 0.000920704929 0.032767624530 0.008512528930</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">-0.008327737 0.000107005 0.000160041 0.000228399 0.000288583 0.000357267 0.000413595 0.000655102 0.001004108 0.001355118 0.001485852 0.001975769 0.002882383 0.003142361 0.003457492 0.003525823 0.003892786 0.004647886 0.006479775 0.007110992 0.009488380 0.010749924 0.010993166 0.014608822 0.016487518 0.018699637 0.020124526 0.024618180 0.026340011 0.027625411 0.028918316 0.030256348 0.032549277 0.034090690 0.034567944 0.038899467 0.041506455 0.045713744 0.047376630 0.049212515 0.049979365 0.050253272 0.050926966 0.051154029 0.052205554 0.053890668 0.055908370 0.059676199 0.063220461 0.065511104 0.069945349 0.070467158 0.072456364 0.074722262 0.075222849 0.076925686 0.079195384 0.080979981 0.082116438 0.085606134 0.087944145 0.097827741 0.101232273 0.104613907 0.110208473 0.112866114 0.113622017 0.113786744 0.122687975 0.129205584 0.133787417 0.136520496 0.138309229 0.141251072 0.152886123 0.154240436 0.156256443 0.159673327 0.161346702 0.173638896 0.178054407 0.183179027 0.194694367 0.201919457 0.211039808 0.216861263 0.219029318 0.237687571 0.249087520 0.255440215 0.292866452 0.311439308 0.334013162 0.377301414 0.418286911 0.469573471 0.496916163 0.523164105 0.566141141 0.584698679 0.614917431 0.624463707 0.679399739 0.725168913 0.741514943 0.756152635 0.761714859 0.765587143 0.769717160 0.775618059 0.776880068 0.781518011 0.784009968 0.803795810 0.808046057 0.814889866 0.819665960 0.836092000 0.843601672 0.844463521 0.858764480 0.864723853 0.894972213 0.898682802 0.901121007 0.907930427 0.910568216 0.914396138 0.926948657 0.974687551 1.356284833 1.467036689</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="-0.52380805" y3="-2.10068242" z3="3.19068748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38631915" y3="-1.576951" z3="2.22566634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.38075158" y3="-3.18185717" z3="3.01191891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.28443897" y3="-1.7635592" z3="3.86574635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.893316" y3="-1.80219216" z3="3.79526373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01547011" y3="-2.35379698" z3="4.74375439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.68834563" y3="-2.18366394" z3="3.12653968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12716894" y3="-0.31192236" z3="4.0492447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13118276" y3="0.22477966" z3="3.07868393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27209426" y3="0.09562965" z3="4.62250806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42245567" y3="-0.01748561" z3="4.81403688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27758475" y3="-0.47558173" z3="4.28492496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.59022166" y3="1.07371749" z3="4.87474577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4089336" y3="-0.58805847" z3="6.23513186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38458107" y3="-0.44258463" z3="8.5374415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.15499728" y3="-1.21139352" z3="8.73127012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46625447" y3="0.31111578" z3="9.35085169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99886603" y3="-1.10709064" z3="8.65146345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87892246" y3="-1.54803618" z3="9.66382063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.20839585" y3="-0.33448583" z3="8.55741936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.76124052" y3="-2.1870722" z3="7.59870388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82284677" y3="-1.71662336" z3="6.60128463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.59426789" y3="-2.91389965" z3="7.62980859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5746758" y3="-2.91631553" z3="7.72777796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.64255523" y3="-3.40032285" z3="8.72192381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39972316" y3="-2.17829139" z3="7.69215655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.78392433" y3="-3.96498845" z3="6.63657649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.74545464" y3="-3.50187267" z3="5.63431543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75711046" y3="-4.47945866" z3="6.73766386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.01130663" y3="-4.73142013" z3="6.67149737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05511166" y3="-1.62607702" z3="6.47369281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69569519" y3="0.17718073" z3="7.2011115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96442617" y3="0.89909929" z3="6.81236089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.19819744" y3="2.70850853" z3="7.32405793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.96246773" y3="3.41367496" z3="7.70299759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.70181203" y3="1.98536926" z3="6.65641883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.46128106" y3="3.25755819" z3="6.71603881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48754883" y3="1.97741518" z3="8.46295971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.08425837" y3="2.71892052" z3="9.18178982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22403832" y3="1.374311" z3="9.03044771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34614849" y3="1.06247796" z3="7.98607072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.70509218" y3="0.40974176" z3="7.17031254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03155743" y3="0.39820387" z3="8.80886313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13559845" y3="1.86019658" z3="7.50667493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.19476735" y3="2.58994753" z3="6.50685073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45451958" y3="2.14829204" z3="8.35441224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.5238,-2.1007,3.1907;-.3863,-1.577,2.2257;-.3808,-3.1819,3.0119;.2844,-1.7636,3.8657;-1.8933,-1.8022,3.7953;-2.0155,-2.3538,4.7438;-2.6883,-2.1837,3.1265;-2.1272,-.3119,4.0492;-2.1312,.2248,3.0787;-1.2721,.0956,4.6225;-3.4225,-.0175,4.814;-4.2776,-.4756,4.2849;-3.5902,1.0737,4.8747;-3.4089,-.5881,6.2351;-2.3846,-.4426,8.5374;-3.155,-1.2114,8.7313;-2.4663,.3111,9.3509;-.9989,-1.1071,8.6515;-.8789,-1.548,9.6638;-.2084,-.3345,8.5574;-.7612,-2.1871,7.5987;-.8228,-1.7166,6.6013;-1.5943,-2.9139,7.6298;.5747,-2.9163,7.7278;.6426,-3.4003,8.7219;1.3997,-2.1783,7.6922;.7839,-3.965,6.6366;.7455,-3.5019,5.6343;1.7571,-4.4795,6.7377;-.0113,-4.7314,6.6715;-4.0551,-1.6261,6.4737;-2.6957,.1772,7.2011;-1.9644,.8991,6.8124;-7.1982,2.7085,7.3241;-7.9625,3.4137,7.703;-7.7018,1.9854,6.6564;-6.4613,3.2576,6.716;-6.4875,1.9774,8.463;-6.0843,2.7189,9.1818;-7.224,1.3743,9.0304;-5.3461,1.0625,7.9861;-5.7051,.4097,7.1703;-5.0316,.3982,8.8089;-4.1356,1.8602,7.5067;-4.1948,2.5899,6.5069;-3.4545,2.1483,8.3544;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724830067717</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">0.006654957248 0.000685594602 0.032745774725 0.008512511034</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">-0.006596712 0.000106337 0.000158378 0.000225380 0.000287655 0.000355607 0.000414602 0.000650784 0.000993558 0.001344807 0.001478908 0.001974980 0.002866980 0.003138371 0.003420077 0.003526946 0.003889581 0.004658626 0.006472564 0.007106370 0.009473976 0.010554134 0.010856223 0.014415828 0.016441373 0.018695482 0.020077955 0.024616423 0.026340165 0.027627448 0.028915788 0.030240728 0.032545733 0.034088112 0.034562991 0.038899442 0.041504701 0.045678358 0.047373045 0.049215713 0.049982100 0.050249033 0.050927042 0.051152866 0.052204315 0.053880270 0.055911398 0.059677800 0.063219695 0.065511039 0.069945272 0.070465516 0.072444755 0.074723144 0.075209387 0.076905340 0.079195014 0.080979076 0.082116286 0.085600216 0.087916751 0.097828032 0.101231499 0.104610354 0.110207563 0.112866088 0.113622007 0.113786753 0.122687423 0.129205460 0.133785854 0.136523807 0.138308933 0.141251338 0.152884695 0.154241322 0.156256192 0.159672868 0.161346429 0.173642878 0.178053805 0.183179303 0.194694828 0.201919277 0.211038711 0.216860744 0.219034369 0.237703613 0.249093535 0.255440497 0.292866396 0.311439209 0.334014120 0.377302156 0.418288387 0.469574024 0.496916191 0.523167095 0.566141723 0.584700206 0.614946561 0.624463781 0.679401479 0.725232794 0.741515323 0.756152609 0.761715156 0.765587994 0.769717533 0.775622266 0.776881851 0.781522280 0.784010027 0.803795810 0.808046686 0.814891125 0.819668895 0.836092134 0.843601875 0.844464381 0.858766100 0.864723859 0.894974162 0.898683225 0.901120965 0.907931815 0.910569249 0.914396225 0.926948630 0.974688428 1.356753895 1.467042545</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="-0.52463639" y3="-2.10342799" z3="3.1920552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38720215" y3="-1.58127272" z3="2.22610493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.38171312" y3="-3.1849138" z3="3.0148518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2839657" y3="-1.76539456" z3="3.8662524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.89393996" y3="-1.80325651" z3="3.79663342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01539229" y3="-2.35125643" z3="4.74731148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.68918906" y3="-2.18740175" z3="3.12965088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12727451" y3="-0.31192615" z3="4.0451352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13302003" y3="0.220384" z3="3.07200339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.27073092" y3="0.09718601" z3="4.61496749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42024694" y3="-0.01319079" z3="4.81228733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27758352" y3="-0.47010053" z3="4.28561075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.58529474" y3="1.07862622" z3="4.86833391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40650757" y3="-0.5831719" z3="6.2351987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37441853" y3="-0.44696657" z3="8.53421115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.14856049" y3="-1.21265952" z3="8.72605201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4567172" y3="0.30777382" z3="9.34730317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99122691" y3="-1.11636166" z3="8.65570602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87807764" y3="-1.55746731" z3="9.66870258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.19765158" y3="-0.34643663" z3="8.56522798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.75320882" y3="-2.19675198" z3="7.60348709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81677583" y3="-1.72627578" z3="6.60619707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58564492" y3="-2.9242834" z3="7.63587213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58307359" y3="-2.92596834" z3="7.72997272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65293202" y3="-3.41220194" z3="8.72292954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.40831843" y3="-2.18811324" z3="7.69427004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.79006481" y3="-3.97222125" z3="6.63587455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.74965661" y3="-3.5064599" z3="5.63491442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7631752" y3="-4.48754247" z3="6.73344667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.00552896" y3="-4.73831451" z3="6.67029295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06597687" y3="-1.6151075" z3="6.473961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67686452" y3="0.16656407" z3="7.19456766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9566582" y3="0.90133277" z3="6.80979657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.217154" y3="2.71029912" z3="7.32724488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.98773388" y3="3.40632177" z3="7.7102285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.71427282" y3="1.98652195" z3="6.65557564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.48684683" y3="3.27088617" z3="6.72157219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50078824" y3="1.97950479" z3="8.46274337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.10819906" y3="2.72051164" z3="9.18792366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23170956" y3="1.36418065" z3="9.02370236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3487283" y3="1.07866462" z3="7.9835285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.69834666" y3="0.42391347" z3="7.16555442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02637323" y3="0.41524742" z3="8.80372696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14996358" y3="1.89294235" z3="7.50990182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.20447197" y3="2.61632002" z3="6.51010127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45052538" y3="2.16172049" z3="8.34690248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5246,-2.1034,3.1921;-.3872,-1.5813,2.2261;-.3817,-3.1849,3.0149;.284,-1.7654,3.8663;-1.8939,-1.8033,3.7966;-2.0154,-2.3513,4.7473;-2.6892,-2.1874,3.1297;-2.1273,-.3119,4.0451;-2.133,.2204,3.072;-1.2707,.0972,4.615;-3.4202,-.0132,4.8123;-4.2776,-.4701,4.2856;-3.5853,1.0786,4.8683;-3.4065,-.5832,6.2352;-2.3744,-.447,8.5342;-3.1486,-1.2127,8.7261;-2.4567,.3078,9.3473;-.9912,-1.1164,8.6557;-.8781,-1.5575,9.6687;-.1977,-.3464,8.5652;-.7532,-2.1968,7.6035;-.8168,-1.7263,6.6062;-1.5856,-2.9243,7.6359;.5831,-2.926,7.73;.6529,-3.4122,8.7229;1.4083,-2.1881,7.6943;.7901,-3.9722,6.6359;.7497,-3.5065,5.6349;1.7632,-4.4875,6.7334;-.0055,-4.7383,6.6703;-4.066,-1.6151,6.474;-2.6769,.1666,7.1946;-1.9567,.9013,6.8098;-7.2172,2.7103,7.3272;-7.9877,3.4063,7.7102;-7.7143,1.9865,6.6556;-6.4868,3.2709,6.7216;-6.5008,1.9795,8.4627;-6.1082,2.7205,9.1879;-7.2317,1.3642,9.0237;-5.3487,1.0787,7.9835;-5.6983,.4239,7.1656;-5.0264,.4152,8.8037;-4.15,1.8929,7.5099;-4.2045,2.6163,6.5101;-3.4505,2.1617,8.3469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724436285084</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">0.004948572416 0.000523789845 0.031235723407 0.008512446524</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">-0.004648924 0.000102788 0.000151936 0.000217414 0.000279326 0.000346004 0.000413670 0.000640282 0.000968542 0.001322832 0.001469299 0.001974995 0.002823156 0.003129497 0.003363918 0.003526962 0.003873026 0.004652563 0.006458230 0.007095965 0.009423506 0.010238602 0.010830891 0.014286885 0.016412637 0.018691204 0.020049619 0.024615692 0.026340403 0.027627512 0.028914432 0.030232235 0.032544270 0.034087145 0.034560513 0.038899385 0.041503950 0.045666960 0.047371873 0.049215468 0.049980915 0.050248178 0.050926954 0.051152229 0.052203447 0.053877628 0.055911385 0.059677749 0.063219821 0.065511122 0.069945381 0.070465105 0.072442791 0.074724501 0.075206634 0.076902549 0.079194958 0.080979421 0.082116280 0.085600580 0.087917311 0.097828106 0.101233737 0.104611771 0.110207622 0.112866107 0.113622019 0.113786721 0.122687508 0.129205538 0.133786294 0.136525586 0.138310916 0.141251070 0.152887147 0.154243087 0.156256376 0.159672738 0.161347095 0.173644521 0.178054503 0.183179344 0.194695992 0.201919750 0.211039990 0.216860782 0.219047549 0.237725584 0.249099599 0.255440966 0.292865981 0.311439153 0.334013768 0.377314146 0.418288541 0.469573938 0.496917073 0.523168440 0.566142298 0.584701557 0.614959579 0.624464287 0.679403351 0.725293867 0.741516398 0.756152534 0.761715917 0.765588379 0.769718308 0.775623131 0.776881781 0.781531214 0.784010070 0.803795808 0.808047139 0.814893981 0.819668833 0.836092365 0.843603377 0.844466639 0.858767190 0.864724900 0.894975067 0.898685758 0.901125110 0.907935574 0.910568996 0.914397158 0.926949884 0.974692938 1.357254905 1.467061858</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="-0.52631665" y3="-2.10637856" z3="3.19410123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38887205" y3="-1.58650377" z3="2.22686483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.38403283" y3="-3.18835605" z3="3.01920969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.28284885" y3="-1.76733625" z3="3.86713734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.89518086" y3="-1.80362255" z3="3.79865976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.015988" y3="-2.34743852" z3="4.75182347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.69096216" y3="-2.19052349" z3="3.13386858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12745841" y3="-0.31105159" z3="4.0409393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13531488" y3="0.21648493" z3="3.0650803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2691709" y3="0.09972365" z3="4.60683319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41768828" y3="-0.00760957" z3="4.81091772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27769089" y3="-0.46285417" z3="4.28707189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.57960871" y3="1.08490114" z3="4.86303993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40260953" y3="-0.5775251" z3="6.23516541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3639291" y3="-0.45069792" z3="8.53094263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.14230483" y3="-1.21269319" z3="8.72084333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44590136" y3="0.30509285" z3="9.34361529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98376348" y3="-1.12585994" z3="8.65901059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87694368" y3="-1.56716474" z3="9.67257921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.18688835" y3="-0.35889266" z3="8.57163453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74594966" y3="-2.20684491" z3="7.60734638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8105712" y3="-1.7363871" z3="6.61012982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57859491" y3="-2.93420896" z3="7.64035428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59047688" y3="-2.93625341" z3="7.7321898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66153511" y3="-3.42448194" z3="8.72410907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41582024" y3="-2.19842123" z3="7.69702496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.79651987" y3="-3.98021163" z3="6.63561929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.75471376" y3="-3.5121166" z3="5.63579895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76981462" y3="-4.49569961" z3="6.73062044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.00104102" y3="-4.74646639" z3="6.6691801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07275868" y3="-1.60439226" z3="6.47432827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.658187" y3="0.15822605" z3="7.18854786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94759751" y3="0.90407241" z3="6.80797075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.23633848" y3="2.71119939" z3="7.33034734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.01473967" y3="3.39594072" z3="7.71785953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.72516328" y3="1.98662126" z3="6.65356166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.51359223" y3="3.28534469" z3="6.72810857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51349617" y3="1.98093584" z3="8.46205474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.13127575" y3="2.72143786" z3="9.19323533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23844684" y3="1.35355753" z3="9.01687068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35094031" y3="1.09442454" z3="7.98064544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.69110417" y3="0.43757035" z3="7.16050976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02102895" y3="0.43219979" z3="8.79855683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.16332664" y3="1.92417807" z3="7.51225862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.21453524" y3="2.64166777" z3="6.51199469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44846751" y3="2.17686947" z3="8.33932683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5263,-2.1064,3.1941;-.3889,-1.5865,2.2269;-.384,-3.1884,3.0192;.2828,-1.7673,3.8671;-1.8952,-1.8036,3.7987;-2.016,-2.3474,4.7518;-2.691,-2.1905,3.1339;-2.1275,-.3111,4.0409;-2.1353,.2165,3.0651;-1.2692,.0997,4.6068;-3.4177,-.0076,4.8109;-4.2777,-.4629,4.2871;-3.5796,1.0849,4.863;-3.4026,-.5775,6.2352;-2.3639,-.4507,8.5309;-3.1423,-1.2127,8.7208;-2.4459,.3051,9.3436;-.9838,-1.1259,8.659;-.8769,-1.5672,9.6726;-.1869,-.3589,8.5716;-.7459,-2.2068,7.6073;-.8106,-1.7364,6.6101;-1.5786,-2.9342,7.6404;.5905,-2.9363,7.7322;.6615,-3.4245,8.7241;1.4158,-2.1984,7.697;.7965,-3.9802,6.6356;.7547,-3.5121,5.6358;1.7698,-4.4957,6.7306;.001,-4.7465,6.6692;-4.0728,-1.6044,6.4743;-2.6582,.1582,7.1885;-1.9476,.9041,6.808;-7.2363,2.7112,7.3303;-8.0147,3.3959,7.7179;-7.7252,1.9866,6.6536;-6.5136,3.2853,6.7281;-6.5135,1.9809,8.4621;-6.1313,2.7214,9.1932;-7.2384,1.3536,9.0169;-5.3509,1.0944,7.9806;-5.6911,.4376,7.1605;-5.021,.4322,8.7986;-4.1633,1.9242,7.5123;-4.2145,2.6417,6.512;-3.4485,2.1769,8.3393;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724157601152</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">0.003709874099 0.000386167991 0.030712867346 0.008512528690</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">-0.003721424 0.000098447 0.000148185 0.000211394 0.000278749 0.000346156 0.000415767 0.000630832 0.000948569 0.001302730 0.001461999 0.001973923 0.002801791 0.003121547 0.003335366 0.003527140 0.003871835 0.004643854 0.006447909 0.007094716 0.009405881 0.010102121 0.010824551 0.014238586 0.016405174 0.018689933 0.020039519 0.024616496 0.026340826 0.027627984 0.028913897 0.030222937 0.032544020 0.034086842 0.034559360 0.038899365 0.041504247 0.045664562 0.047371416 0.049215517 0.049980496 0.050248111 0.050926933 0.051151914 0.052202950 0.053877791 0.055911396 0.059677785 0.063219726 0.065511076 0.069945279 0.070465534 0.072442259 0.074724192 0.075206223 0.076901654 0.079194913 0.080978986 0.082115737 0.085599932 0.087915821 0.097828354 0.101233263 0.104612383 0.110207584 0.112866152 0.113622166 0.113786664 0.122687667 0.129205575 0.133786298 0.136527585 0.138311024 0.141251109 0.152888130 0.154243141 0.156257011 0.159672837 0.161347058 0.173644664 0.178054689 0.183179408 0.194696614 0.201924781 0.211040973 0.216860722 0.219056805 0.237745044 0.249103641 0.255441257 0.292865525 0.311439042 0.334013350 0.377350515 0.418288471 0.469573938 0.496920979 0.523168633 0.566142374 0.584701726 0.614958658 0.624464170 0.679403570 0.725315055 0.741516845 0.756152440 0.761716036 0.765588365 0.769718337 0.775623509 0.776883058 0.781551627 0.784010061 0.803795803 0.808047053 0.814894163 0.819669007 0.836092364 0.843603579 0.844468299 0.858767576 0.864725319 0.894975541 0.898693522 0.901127517 0.907938041 0.910569126 0.914397784 0.926950752 0.974699678 1.357469271 1.467061927</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="-0.52885897" y3="-2.1093556" z3="3.19684898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39121506" y3="-1.5925273" z3="2.22795626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.38783495" y3="-3.19202751" z3="3.02508699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.28105181" y3="-1.76924968" z3="3.86847562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.89704721" y3="-1.80290504" z3="3.80123067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01748392" y3="-2.34192664" z3="4.75715842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.6936918" y3="-2.19245639" z3="3.13900191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1276021" y3="-0.30894737" z3="4.03661625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13773188" y3="0.21354611" z3="3.05792984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26737235" y3="0.10350767" z3="4.59821377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41476395" y3="-0.00061369" z3="4.80965856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27782256" y3="-0.45318986" z3="4.28849917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.57297964" y3="1.09252892" z3="4.85917592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39844106" y3="-0.57151988" z3="6.2346508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35323816" y3="-0.45453832" z3="8.52743831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13622248" y3="-1.21234776" z3="8.71559675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43465411" y3="0.30293323" z3="9.33911089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97639283" y3="-1.13556114" z3="8.66178485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8749057" y3="-1.57643967" z3="9.67603133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.17644651" y3="-0.37156158" z3="8.57618367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.73962375" y3="-2.2175564" z3="7.61099816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80611536" y3="-1.74756337" z3="6.61369955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57201048" y3="-2.94520552" z3="7.64567883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59719444" y3="-2.94643331" z3="7.73437399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66928203" y3="-3.4360846" z3="8.72553299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.4220941" y3="-2.20804692" z3="7.69970514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80336041" y3="-3.98846451" z3="6.63597218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.76050139" y3="-3.51860135" z3="5.63701907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77711052" y3="-4.50340831" z3="6.72937764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.00845215" y3="-4.75535707" z3="6.66863915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08034168" y3="-1.592808" z3="6.47401913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63835527" y3="0.14925763" z3="7.18198632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93752981" y3="0.90653095" z3="6.80620874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25456776" y3="2.71097015" z3="7.33317507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.04172133" y3="3.38321066" z3="7.72470381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.73342505" y3="1.98545294" z3="6.65038727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.53951459" y3="3.29947497" z3="6.73552161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52546361" y3="1.98159576" z3="8.46131727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.15250451" y3="2.7215607" z3="9.19770345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24428629" y3="1.34308986" z3="9.01076418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35314361" y3="1.10920032" z3="7.97753366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.68396542" y3="0.44995177" z3="7.15559521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01518365" y3="0.44849959" z3="8.79320364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17733433" y3="1.95489094" z3="7.51384234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.22592587" y3="2.66670434" z3="6.51318501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44729805" y3="2.19224651" z3="8.33109593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5289,-2.1094,3.1968;-.3912,-1.5925,2.228;-.3878,-3.192,3.0251;.2811,-1.7692,3.8685;-1.897,-1.8029,3.8012;-2.0175,-2.3419,4.7572;-2.6937,-2.1925,3.139;-2.1276,-.3089,4.0366;-2.1377,.2135,3.0579;-1.2674,.1035,4.5982;-3.4148,-.0006,4.8097;-4.2778,-.4532,4.2885;-3.573,1.0925,4.8592;-3.3984,-.5715,6.2347;-2.3532,-.4545,8.5274;-3.1362,-1.2123,8.7156;-2.4347,.3029,9.3391;-.9764,-1.1356,8.6618;-.8749,-1.5764,9.676;-.1764,-.3716,8.5762;-.7396,-2.2176,7.611;-.8061,-1.7476,6.6137;-1.572,-2.9452,7.6457;.5972,-2.9464,7.7344;.6693,-3.4361,8.7255;1.4221,-2.208,7.6997;.8034,-3.9885,6.636;.7605,-3.5186,5.637;1.7771,-4.5034,6.7294;.0085,-4.7554,6.6686;-4.0803,-1.5928,6.474;-2.6384,.1493,7.182;-1.9375,.9065,6.8062;-7.2546,2.711,7.3332;-8.0417,3.3832,7.7247;-7.7334,1.9855,6.6504;-6.5395,3.2995,6.7355;-6.5255,1.9816,8.4613;-6.1525,2.7216,9.1977;-7.2443,1.3431,9.0108;-5.3531,1.1092,7.9775;-5.684,.45,7.1556;-5.0152,.4485,8.7932;-4.1773,1.9549,7.5138;-4.2259,2.6667,6.5132;-3.4473,2.1922,8.3311;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723952459680</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">0.002817626470 0.000339095420 0.028955819919 0.008512782381</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">-0.002255211 0.000013415 0.000124605 0.000185778 0.000267742 0.000338805 0.000416557 0.000597423 0.000879200 0.001254029 0.001450194 0.001971658 0.002729087 0.003101446 0.003286326 0.003527079 0.003861033 0.004635469 0.006434278 0.007088395 0.009347643 0.009954953 0.010820132 0.014198422 0.016399344 0.018689030 0.020033625 0.024616381 0.026340732 0.027628367 0.028913625 0.030223324 0.032543987 0.034086690 0.034559043 0.038899616 0.041504254 0.045669797 0.047371477 0.049215514 0.049980300 0.050248030 0.050926871 0.051151855 0.052202874 0.053878107 0.055911739 0.059676977 0.063219732 0.065510954 0.069945325 0.070465667 0.072446695 0.074723784 0.075209365 0.076907951 0.079194901 0.080979737 0.082115104 0.085602695 0.087927016 0.097828597 0.101234680 0.104615961 0.110207829 0.112866226 0.113622237 0.113786611 0.122688450 0.129206215 0.133787926 0.136528428 0.138312259 0.141250892 0.152894329 0.154244509 0.156260128 0.159673548 0.161347333 0.173644027 0.178056255 0.183179407 0.194699496 0.201926747 0.211045317 0.216862199 0.219074055 0.237769291 0.249105005 0.255441073 0.292866493 0.311439236 0.334013202 0.377376164 0.418288583 0.469573975 0.496920516 0.523169228 0.566142899 0.584701906 0.614957366 0.624464058 0.679405073 0.725350869 0.741517651 0.756152322 0.761716083 0.765588354 0.769718511 0.775623426 0.776883213 0.781561794 0.784010016 0.803795858 0.808046913 0.814894362 0.819668335 0.836092475 0.843603539 0.844469312 0.858767625 0.864725952 0.894974931 0.898697748 0.901129605 0.907939597 0.910569291 0.914397750 0.926951512 0.974697169 1.357755378 1.467088375</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="-0.53214769" y3="-2.1129468" z3="3.20024514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39399986" y3="-1.59993883" z3="2.22935889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.3930153" y3="-3.19650221" z3="3.03240976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.27866131" y3="-1.77178401" z3="3.87027138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.89949157" y3="-1.80168261" z3="3.80419864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01976343" y3="-2.33542679" z3="4.76308398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.69724967" y3="-2.19376283" z3="3.14480069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12748966" y3="-0.30611726" z3="4.0319804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13991868" y3="0.21081849" z3="3.05026702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26497102" y3="0.10804649" z3="4.58871977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41154752" y3="0.00848113" z3="4.80767054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27781728" y3="-0.44096918" z3="4.28915409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.56501897" y3="1.10242406" z3="4.85497583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39471124" y3="-0.56261481" z3="6.23325779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34362039" y3="-0.45675902" z3="8.52336938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13101635" y3="-1.21050511" z3="8.70962959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42299923" y3="0.30097557" z3="9.33516953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97025562" y3="-1.14480628" z3="8.66277682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87419606" y3="-1.58463095" z3="9.67808252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16632856" y3="-0.38472077" z3="8.57866595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.73433012" y3="-2.22943568" z3="7.6144446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80367138" y3="-1.76171245" z3="6.61627544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56532094" y3="-2.95853901" z3="7.6529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60369248" y3="-2.9567249" z3="7.73655713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67733911" y3="-3.44729865" z3="8.72718694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.42769222" y3="-2.21732686" z3="7.70192641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81089345" y3="-3.9973927" z3="6.63692259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.76690124" y3="-3.52642725" z3="5.63852639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78549839" y3="-4.51100292" z3="6.72918991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.01725477" y3="-4.76563987" z3="6.66894951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08526333" y3="-1.57884357" z3="6.47308239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62307707" y3="0.1470133" z3="7.17695579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92658771" y3="0.90921765" z3="6.80455302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.27296867" y3="2.70949041" z3="7.33610551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.07067715" y3="3.36681945" z3="7.73212244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.74024748" y3="1.98280116" z3="6.64657126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.56680566" y3="3.31439101" z3="6.74398273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.536072" y3="1.98161024" z3="8.460194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.17313553" y3="2.72153034" z3="9.20174138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24848606" y3="1.33165437" z3="9.00446028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35390747" y3="1.12327488" z3="7.97458138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.6763774" y3="0.46230688" z3="7.15073758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.009868" y3="0.46386247" z3="8.78850262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18637121" y3="1.980354" z3="7.51456406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.23569544" y3="2.69023833" z3="6.51422167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44748106" y3="2.20865731" z3="8.32454552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5321,-2.1129,3.2002;-.394,-1.5999,2.2294;-.393,-3.1965,3.0324;.2787,-1.7718,3.8703;-1.8995,-1.8017,3.8042;-2.0198,-2.3354,4.7631;-2.6972,-2.1938,3.1448;-2.1275,-.3061,4.032;-2.1399,.2108,3.0503;-1.265,.108,4.5887;-3.4115,.0085,4.8077;-4.2778,-.441,4.2892;-3.565,1.1024,4.855;-3.3947,-.5626,6.2333;-2.3436,-.4568,8.5234;-3.131,-1.2105,8.7096;-2.423,.301,9.3352;-.9703,-1.1448,8.6628;-.8742,-1.5846,9.6781;-.1663,-.3847,8.5787;-.7343,-2.2294,7.6144;-.8037,-1.7617,6.6163;-1.5653,-2.9585,7.6529;.6037,-2.9567,7.7366;.6773,-3.4473,8.7272;1.4277,-2.2173,7.7019;.8109,-3.9974,6.6369;.7669,-3.5264,5.6385;1.7855,-4.511,6.7292;.0173,-4.7656,6.6689;-4.0853,-1.5788,6.4731;-2.6231,.147,7.177;-1.9266,.9092,6.8046;-7.273,2.7095,7.3361;-8.0707,3.3668,7.7321;-7.7402,1.9828,6.6466;-6.5668,3.3144,6.744;-6.5361,1.9816,8.4602;-6.1731,2.7215,9.2017;-7.2485,1.3317,9.0045;-5.3539,1.1233,7.9746;-5.6764,.4623,7.1507;-5.0099,.4639,8.7885;-4.1864,1.9804,7.5146;-4.2357,2.6902,6.5142;-3.4475,2.2087,8.3245;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723830369730</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">0.002364262568 0.000275857222 0.033477976029 0.008512468776</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">-0.002203206 0.000088778 0.000138043 0.000194853 0.000270452 0.000365577 0.000419432 0.000623866 0.000914531 0.001294285 0.001455188 0.001969699 0.002799197 0.003103696 0.003323908 0.003528742 0.003872989 0.004658638 0.006445886 0.007100255 0.009402983 0.010010369 0.010818317 0.014238648 0.016407220 0.018688799 0.020039633 0.024616651 0.026340636 0.027627953 0.028914408 0.030243140 0.032544023 0.034086619 0.034562477 0.038899514 0.041504283 0.045667258 0.047371338 0.049216133 0.049981751 0.050247935 0.050926883 0.051152277 0.052201778 0.053880581 0.055912304 0.059676137 0.063220028 0.065510851 0.069945105 0.070466554 0.072448647 0.074722802 0.075210571 0.076909446 0.079194907 0.080979533 0.082114540 0.085603681 0.087930147 0.097828895 0.101235784 0.104616080 0.110207787 0.112866209 0.113622447 0.113786547 0.122688335 0.129206465 0.133788403 0.136528599 0.138312144 0.141251970 0.152894615 0.154247077 0.156259976 0.159673372 0.161347330 0.173649233 0.178056155 0.183179358 0.194700416 0.201938709 0.211050957 0.216861307 0.219083694 0.237769535 0.249130189 0.255441008 0.292868237 0.311448967 0.334013152 0.377424770 0.418288534 0.469573891 0.496920394 0.523169724 0.566142867 0.584701683 0.615013360 0.624464793 0.679405569 0.725373341 0.741518089 0.756152907 0.761716553 0.765589099 0.769719279 0.775642685 0.776891667 0.781625322 0.784010019 0.803796839 0.808049706 0.814903503 0.819673582 0.836092515 0.843617287 0.844469217 0.858769658 0.864728550 0.894978323 0.898730363 0.901130304 0.907940392 0.910569289 0.914402391 0.926952027 0.974748604 1.357985465 1.467091201</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="-0.53481641" y3="-2.11703496" z3="3.2035732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.3956508" y3="-1.60758589" z3="2.23091934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.39774645" y3="-3.20142468" z3="3.0394766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.27659805" y3="-1.7750947" z3="3.87248184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.90145042" y3="-1.80067583" z3="3.80643408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.02269235" y3="-2.32928529" z3="4.7680004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.70022159" y3="-2.19423254" z3="3.14917976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12615258" y3="-0.30377504" z3="4.02731057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13935332" y3="0.20859312" z3="3.04312976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26197881" y3="0.11086265" z3="4.58087838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40735177" y3="0.01642218" z3="4.80493761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27677205" y3="-0.42893507" z3="4.28821153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.55539097" y3="1.11100878" z3="4.84778701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.391563" y3="-0.55651334" z3="6.23136632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33385339" y3="-0.46232084" z3="8.51902185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12536816" y3="-1.21239565" z3="8.70323221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41436587" y3="0.29767679" z3="9.32927871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96340537" y3="-1.15408874" z3="8.66535458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87028346" y3="-1.59196355" z3="9.68163915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.15788808" y3="-0.39592106" z3="8.58046644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.72966406" y3="-2.24008379" z3="7.61832556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80320875" y3="-1.77334761" z3="6.62000267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.55965621" y3="-2.9702112" z3="7.66041484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60956035" y3="-2.96483705" z3="7.73816644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.68554666" y3="-3.45518018" z3="8.72872016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.43172293" y3="-2.22343343" z3="7.7024048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.817504" y3="-4.0046634" z3="6.63805063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.77188907" y3="-3.53322973" z3="5.63993463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7930379" y3="-4.51664569" z3="6.72949791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02504711" y3="-4.77412539" z3="6.67035641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.09858401" y3="-1.56512151" z3="6.46983801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60164605" y3="0.13393654" z3="7.16833792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9158305" y3="0.9099601" z3="6.80191071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28926091" y3="2.70719209" z3="7.33922534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.09403567" y3="3.35358845" z3="7.73669598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.74651486" y3="1.9794451" z3="6.64461182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.59018732" y3="3.32358346" z3="6.75164574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54735126" y3="1.98169771" z3="8.46117438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.19140197" y3="2.72125354" z3="9.20600744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.25333782" y3="1.32282722" z3="9.00188426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35673693" y3="1.13705193" z3="7.97245673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.66969739" y3="0.47367493" z3="7.14687144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00278305" y3="0.47895382" z3="8.78320348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20380411" y3="2.01383198" z3="7.51799921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25024477" y3="2.71988106" z3="6.52030498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44462437" y3="2.22114089" z3="8.31716742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5348,-2.117,3.2036;-.3957,-1.6076,2.2309;-.3977,-3.2014,3.0395;.2766,-1.7751,3.8725;-1.9015,-1.8007,3.8064;-2.0227,-2.3293,4.768;-2.7002,-2.1942,3.1492;-2.1262,-.3038,4.0273;-2.1394,.2086,3.0431;-1.262,.1109,4.5809;-3.4074,.0164,4.8049;-4.2768,-.4289,4.2882;-3.5554,1.111,4.8478;-3.3916,-.5565,6.2314;-2.3339,-.4623,8.519;-3.1254,-1.2124,8.7032;-2.4144,.2977,9.3293;-.9634,-1.1541,8.6654;-.8703,-1.592,9.6816;-.1579,-.3959,8.5805;-.7297,-2.2401,7.6183;-.8032,-1.7733,6.62;-1.5597,-2.9702,7.6604;.6096,-2.9648,7.7382;.6855,-3.4552,8.7287;1.4317,-2.2234,7.7024;.8175,-4.0047,6.6381;.7719,-3.5332,5.6399;1.793,-4.5166,6.7295;.025,-4.7741,6.6704;-4.0986,-1.5651,6.4698;-2.6016,.1339,7.1683;-1.9158,.91,6.8019;-7.2893,2.7072,7.3392;-8.094,3.3536,7.7367;-7.7465,1.9794,6.6446;-6.5902,3.3236,6.7516;-6.5474,1.9817,8.4612;-6.1914,2.7213,9.206;-7.2533,1.3228,9.0019;-5.3567,1.1371,7.9725;-5.6697,.4737,7.1469;-5.0028,.479,8.7832;-4.2038,2.0138,7.518;-4.2502,2.7199,6.5203;-3.4446,2.2211,8.3172;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723659023163</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">0.005870910865 0.000714332891 0.038568185554 0.008512816005</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">-0.002751211 0.000112450 0.000168853 0.000258461 0.000296324 0.000400316 0.000430891 0.000655656 0.000950882 0.001389747 0.001450550 0.001966612 0.002877859 0.003101445 0.003396929 0.003542988 0.003907075 0.004691656 0.006473009 0.007139503 0.009547331 0.010516409 0.010853269 0.014574468 0.016481457 0.018697494 0.020089732 0.024617032 0.026340636 0.027636265 0.028920780 0.030551109 0.032552553 0.034086620 0.034589606 0.038900982 0.041505677 0.045723090 0.047374264 0.049216433 0.049989766 0.050250033 0.050927244 0.051158359 0.052216693 0.053904421 0.055912057 0.059675779 0.063225658 0.065510697 0.069945474 0.070465602 0.072508866 0.074723157 0.075265018 0.076999952 0.079195908 0.080992823 0.082114055 0.085636375 0.088094408 0.097838616 0.101258821 0.104653294 0.110211753 0.112866312 0.113622365 0.113786830 0.122693565 0.129209315 0.133811145 0.136528376 0.138322336 0.141251224 0.152936601 0.154267074 0.156277310 0.159676505 0.161349292 0.173666275 0.178061466 0.183179338 0.194722172 0.201943858 0.211137513 0.216869820 0.219260961 0.237835743 0.249123665 0.255440396 0.292881484 0.311467089 0.334016452 0.377422484 0.418288305 0.469575415 0.496919705 0.523170627 0.566144605 0.584702863 0.615100073 0.624464589 0.679408874 0.725592036 0.741519660 0.756152781 0.761716996 0.765590138 0.769720813 0.775658567 0.776899881 0.781639333 0.784010142 0.803797063 0.808051010 0.814910836 0.819677569 0.836092532 0.843624871 0.844471420 0.858771553 0.864730821 0.894979411 0.898734927 0.901132629 0.907942012 0.910568869 0.914403893 0.926952310 0.974765895 1.359729447 1.467124677</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="-0.53755128" y3="-2.11852359" z3="3.20559812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39819996" y3="-1.61206917" z3="2.23139887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.40246911" y3="-3.20368857" z3="3.04453924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.27489328" y3="-1.77610573" z3="3.87305019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.90331367" y3="-1.7987732" z3="3.80871873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.02482512" y3="-2.32721851" z3="4.7703827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.70320158" y3="-2.19149606" z3="3.15231171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12536743" y3="-0.30100106" z3="4.02904864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13746593" y3="0.21089943" z3="3.04468073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26045182" y3="0.1130836" z3="4.58227688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40750951" y3="0.02275452" z3="4.804436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27670401" y3="-0.42126413" z3="4.28611697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.5540641" y3="1.11767323" z3="4.85314375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39334627" y3="-0.54855936" z3="6.22906381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34320159" y3="-0.45100103" z3="8.5193467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13259725" y3="-1.20281821" z3="8.70439725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41725485" y3="0.30301691" z3="9.33472377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97193489" y3="-1.14467874" z3="8.65471071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87585706" y3="-1.58166982" z3="9.67120958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16518264" y3="-0.38799122" z3="8.56757919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.73773693" y3="-2.23506466" z3="7.61141463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80848291" y3="-1.77367349" z3="6.61037007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56707638" y3="-2.96574803" z3="7.65586111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60184115" y3="-2.96009466" z3="7.73694974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67462329" y3="-3.44821675" z3="8.72883443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.42457511" y3="-2.21932857" z3="7.70244894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81513661" y3="-4.0033348" z3="6.64080228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.7728899" y3="-3.53568816" z3="5.64084938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79134675" y3="-4.51307464" z3="6.73751481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02457344" y3="-4.77476819" z3="6.67269107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08177739" y3="-1.56465187" z3="6.46790302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.627152" y3="0.16392329" z3="7.17779662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92243575" y3="0.91797194" z3="6.80513453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.27799307" y3="2.70152673" z3="7.33737054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.08712928" y3="3.34439646" z3="7.73636908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.73352953" y3="1.9727043" z3="6.64161609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.5786483" y3="3.32097388" z3="6.75120244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53453255" y3="1.9763508" z3="8.45905798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.1755172" y3="2.71773849" z3="9.20096075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24372982" y3="1.32255762" z3="9.00301459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34946812" y3="1.12201988" z3="7.97415933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67124246" y3="0.46174602" z3="7.1495632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00803331" y3="0.4621142" z3="8.7886528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17777854" y3="1.9752638" z3="7.51447843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.23278535" y3="2.69246848" z3="6.51673073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44830137" y3="2.21177487" z3="8.32940811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5376,-2.1185,3.2056;-.3982,-1.6121,2.2314;-.4025,-3.2037,3.0445;.2749,-1.7761,3.8731;-1.9033,-1.7988,3.8087;-2.0248,-2.3272,4.7704;-2.7032,-2.1915,3.1523;-2.1254,-.301,4.029;-2.1375,.2109,3.0447;-1.2605,.1131,4.5823;-3.4075,.0228,4.8044;-4.2767,-.4213,4.2861;-3.5541,1.1177,4.8531;-3.3933,-.5486,6.2291;-2.3432,-.451,8.5193;-3.1326,-1.2028,8.7044;-2.4173,.303,9.3347;-.9719,-1.1447,8.6547;-.8759,-1.5817,9.6712;-.1652,-.388,8.5676;-.7377,-2.2351,7.6114;-.8085,-1.7737,6.6104;-1.5671,-2.9657,7.6559;.6018,-2.9601,7.7369;.6746,-3.4482,8.7288;1.4246,-2.2193,7.7024;.8151,-4.0033,6.6408;.7729,-3.5357,5.6408;1.7913,-4.5131,6.7375;.0246,-4.7748,6.6727;-4.0818,-1.5647,6.4679;-2.6272,.1639,7.1778;-1.9224,.918,6.8051;-7.278,2.7015,7.3374;-8.0871,3.3444,7.7364;-7.7335,1.9727,6.6416;-6.5786,3.321,6.7512;-6.5345,1.9764,8.4591;-6.1755,2.7177,9.201;-7.2437,1.3226,9.003;-5.3495,1.122,7.9742;-5.6712,.4617,7.1496;-5.008,.4621,8.7887;-4.1778,1.9753,7.5145;-4.2328,2.6925,6.5167;-3.4483,2.2118,8.3294;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723890838713</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">0.005294493649 0.000658297317 0.030682096787 0.008512447018</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">-0.003569450 -0.000222584 0.000115646 0.000175306 0.000268562 0.000365547 0.000422590 0.000577155 0.000826285 0.001301541 0.001442150 0.001972736 0.002923561 0.003112866 0.003508781 0.003557124 0.004089390 0.004720758 0.006495796 0.007168307 0.009580744 0.010790184 0.012066318 0.015619844 0.017042949 0.018752853 0.020316262 0.024624109 0.026341141 0.027651906 0.028930760 0.031217200 0.032587389 0.034086733 0.034655918 0.038907143 0.041517055 0.045980353 0.047398008 0.049219138 0.050005702 0.050265516 0.050929533 0.051183531 0.052263663 0.053980354 0.055915031 0.059676490 0.063241111 0.065512337 0.069949376 0.070466274 0.072667384 0.074723724 0.075408724 0.077332032 0.079197959 0.081053421 0.082115461 0.085734160 0.088666587 0.097855849 0.101314098 0.104781733 0.110231336 0.112866319 0.113622769 0.113788380 0.122719379 0.129229364 0.133883551 0.136528232 0.138349407 0.141251296 0.153035108 0.154329115 0.156312361 0.159687586 0.161365837 0.173808202 0.178078574 0.183179488 0.194782012 0.201969727 0.211410016 0.216884037 0.219783384 0.237922391 0.249223571 0.255453237 0.292905782 0.311473362 0.334021222 0.377450747 0.418291900 0.469577647 0.497074323 0.523171977 0.566150320 0.584710950 0.615467286 0.624467929 0.679418124 0.725946345 0.741528831 0.756153170 0.761721572 0.765592045 0.769728259 0.775720485 0.776939325 0.781812610 0.784010986 0.803797324 0.808058922 0.814936530 0.819692815 0.836092654 0.843653175 0.844471859 0.858775331 0.864735277 0.894993526 0.898784409 0.901136987 0.907944068 0.910572609 0.914422622 0.926953043 0.974868843 1.363084594 1.467163385</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="-0.52943458" y3="-2.10849994" z3="3.2001674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39534499" y3="-1.59278969" z3="2.23020457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.38589397" y3="-3.19099649" z3="3.02959803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.28126115" y3="-1.76531405" z3="3.86931328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.89701328" y3="-1.80406917" z3="3.80717823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01150068" y3="-2.33745947" z3="4.76694526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.69424731" y3="-2.20151553" z3="3.15022222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13176575" y3="-0.30914998" z3="4.03287262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.1493904" y3="0.20511287" z3="3.04983891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26937597" y3="0.11038727" z3="4.5858892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41540577" y3="0.00306448" z3="4.8102003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.28075764" y3="-0.45194623" z3="4.29508499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.57268097" y3="1.0966801" z3="4.85465252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39497585" y3="-0.56158429" z3="6.23777364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34117129" y3="-0.4559223" z3="8.52437793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13122164" y3="-1.20660943" z3="8.71129941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41430068" y3="0.29974337" z3="9.3384013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97018091" y3="-1.15171104" z3="8.66271317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8801245" y3="-1.59345824" z3="9.67791744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16175198" y3="-0.39562426" z3="8.58354277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.73193066" y3="-2.23766267" z3="7.61553229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80195161" y3="-1.77178566" z3="6.61653252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56031303" y3="-2.96956758" z3="7.65557283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60801796" y3="-2.96347221" z3="7.736645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.68231686" y3="-3.45821076" z3="8.72528605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.43161598" y3="-2.2234644" z3="7.7052631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8180131" y3="-3.9999892" z3="6.63299914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.77323703" y3="-3.52548724" z3="5.63623809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79391107" y3="-4.51175824" z3="6.72307547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02660967" y3="-4.77071137" z3="6.66174729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08152797" y3="-1.57744006" z3="6.4831035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62622373" y3="0.15477898" z3="7.1809259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92321277" y3="0.9082061" z3="6.80463805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28269436" y3="2.71780127" z3="7.33686261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.08897001" y3="3.36177989" z3="7.74004545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.7428438" y3="1.99224916" z3="6.64105129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.58445266" y3="3.33749003" z3="6.7494049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53877765" y3="1.98831714" z3="8.45571718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.18022673" y3="2.72745352" z3="9.2001431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24884718" y3="1.33366021" z3="8.99739115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35458126" y3="1.13245969" z3="7.97078813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67724828" y3="0.47254614" z3="7.14647161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01439707" y3="0.4730078" z3="8.78599426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18170261" y3="1.98168239" z3="7.50979634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.23284153" y3="2.69139548" z3="6.50710243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44967057" y3="2.21883983" z3="8.32136734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5294,-2.1085,3.2002;-.3953,-1.5928,2.2302;-.3859,-3.191,3.0296;.2813,-1.7653,3.8693;-1.897,-1.8041,3.8072;-2.0115,-2.3375,4.7669;-2.6942,-2.2015,3.1502;-2.1318,-.3091,4.0329;-2.1494,.2051,3.0498;-1.2694,.1104,4.5859;-3.4154,.0031,4.8102;-4.2808,-.4519,4.2951;-3.5727,1.0967,4.8547;-3.395,-.5616,6.2378;-2.3412,-.4559,8.5244;-3.1312,-1.2066,8.7113;-2.4143,.2997,9.3384;-.9702,-1.1517,8.6627;-.8801,-1.5935,9.6779;-.1618,-.3956,8.5835;-.7319,-2.2377,7.6155;-.802,-1.7718,6.6165;-1.5603,-2.9696,7.6556;.608,-2.9635,7.7366;.6823,-3.4582,8.7253;1.4316,-2.2235,7.7053;.818,-4,6.633;.7732,-3.5255,5.6362;1.7939,-4.5118,6.7231;.0266,-4.7707,6.6617;-4.0815,-1.5774,6.4831;-2.6262,.1548,7.1809;-1.9232,.9082,6.8046;-7.2827,2.7178,7.3369;-8.089,3.3618,7.74;-7.7428,1.9922,6.6411;-6.5845,3.3375,6.7494;-6.5388,1.9883,8.4557;-6.1802,2.7275,9.2001;-7.2488,1.3337,8.9974;-5.3546,1.1325,7.9708;-5.6772,.4725,7.1465;-5.0144,.473,8.786;-4.1817,1.9817,7.5098;-4.2328,2.6914,6.5071;-3.4497,2.2188,8.3214;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723735271264</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">0.006430596294 0.000763920626 0.025240218742 0.008512360264</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">-0.001475572 -0.000137828 0.000118449 0.000179494 0.000267932 0.000383671 0.000435954 0.000674529 0.000811290 0.001055505 0.001446912 0.001955561 0.002343349 0.003051810 0.003242062 0.003535176 0.003875304 0.004674328 0.006467755 0.007143322 0.009591612 0.010798526 0.012032231 0.015767001 0.017516786 0.018804505 0.020564945 0.024624547 0.026342145 0.027660933 0.028935835 0.031657891 0.032680040 0.034089626 0.034717041 0.038912217 0.041522331 0.046145158 0.047415804 0.049219262 0.050013782 0.050266075 0.050929863 0.051191615 0.052317855 0.054026088 0.055922989 0.059679206 0.063250833 0.065512923 0.069948987 0.070465576 0.072751092 0.074729973 0.075490977 0.077565212 0.079199399 0.081087789 0.082115641 0.085770253 0.089088190 0.097863952 0.101357399 0.104873930 0.110242555 0.112867988 0.113622957 0.113789484 0.122727587 0.129238910 0.133932083 0.136535974 0.138367701 0.141250943 0.153087123 0.154360221 0.156324792 0.159698839 0.161373004 0.173857295 0.178088235 0.183180876 0.194815115 0.201999773 0.211569140 0.216896410 0.220124964 0.238025952 0.249218941 0.255452897 0.292935391 0.311503506 0.334034002 0.377533528 0.418293002 0.469591861 0.497112158 0.523172247 0.566153066 0.584710714 0.615676602 0.624468979 0.679419623 0.726187980 0.741537619 0.756153269 0.761721525 0.765596431 0.769732284 0.775755463 0.776962112 0.781929569 0.784011404 0.803797846 0.808065650 0.814948315 0.819692741 0.836092807 0.843689951 0.844471852 0.858783425 0.864752997 0.894993188 0.898821941 0.901155810 0.907949161 0.910573482 0.914425370 0.926958505 0.974912648 1.366032546 1.467210602</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="-0.53332975" y3="-2.10854048" z3="3.20453451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40106498" y3="-1.59836464" z3="2.23137951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.39093206" y3="-3.19212716" z3="3.03998855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.27892492" y3="-1.76203997" z3="3.87017815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.89930061" y3="-1.80019052" z3="3.8127211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01304985" y3="-2.33027687" z3="4.77442885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.69853555" y3="-2.19903371" z3="3.15904107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13215144" y3="-0.30424856" z3="4.03393469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.14980891" y3="0.20766849" z3="3.0496814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2693919" y3="0.11626331" z3="4.58583515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41507301" y3="0.01011831" z3="4.81118331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.28155821" y3="-0.44192897" z3="4.29526211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.57022979" y3="1.10369363" z3="4.85872897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39321367" y3="-0.55798505" z3="6.236547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34677121" y3="-0.44692568" z3="8.52492041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13833862" y3="-1.1951483" z3="8.71551168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41385301" y3="0.30905976" z3="9.33953418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97702198" y3="-1.144271" z3="8.65270367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87880937" y3="-1.58302759" z3="9.66788615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.17006428" y3="-0.38814754" z3="8.56397062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74501736" y3="-2.23365736" z3="7.60735333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81398577" y3="-1.7722835" z3="6.60621384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57464985" y3="-2.96391356" z3="7.65031197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5948795" y3="-2.95819313" z3="7.7348725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66392332" y3="-3.44958506" z3="8.72541983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.4167613" y3="-2.21613558" z3="7.70679537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81628139" y3="-3.99762476" z3="6.6365461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.77719377" y3="-3.52764108" z3="5.63748441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79415665" y3="-4.50369831" z3="6.73649423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02889894" y3="-4.77256856" z3="6.66270981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07234318" y3="-1.58042904" z3="6.47866796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63331082" y3="0.16351486" z3="7.18307952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9321615" y3="0.92197801" z3="6.80794278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2661477" y3="2.71059717" z3="7.33459277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.07804773" y3="3.34845483" z3="7.73586315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.71760359" y3="1.98501704" z3="6.6324562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.56727283" y3="3.33605659" z3="6.7538144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52604618" y3="1.98030238" z3="8.45480881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.1572195" y3="2.71927983" z3="9.19368093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23949998" y3="1.33480453" z3="9.00191896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35075304" y3="1.11358809" z3="7.96980858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67950306" y3="0.45526395" z3="7.14654516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01520292" y3="0.45177963" z3="8.78570935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17450331" y3="1.96020469" z3="7.50912194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.22066665" y3="2.66902358" z3="6.50697493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44855544" y3="2.20177352" z3="8.33073032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5333,-2.1085,3.2045;-.4011,-1.5984,2.2314;-.3909,-3.1921,3.04;.2789,-1.762,3.8702;-1.8993,-1.8002,3.8127;-2.013,-2.3303,4.7744;-2.6985,-2.199,3.159;-2.1322,-.3042,4.0339;-2.1498,.2077,3.0497;-1.2694,.1163,4.5858;-3.4151,.0101,4.8112;-4.2816,-.4419,4.2953;-3.5702,1.1037,4.8587;-3.3932,-.558,6.2365;-2.3468,-.4469,8.5249;-3.1383,-1.1951,8.7155;-2.4139,.3091,9.3395;-.977,-1.1443,8.6527;-.8788,-1.583,9.6679;-.1701,-.3881,8.564;-.745,-2.2337,7.6074;-.814,-1.7723,6.6062;-1.5746,-2.9639,7.6503;.5949,-2.9582,7.7349;.6639,-3.4496,8.7254;1.4168,-2.2161,7.7068;.8163,-3.9976,6.6365;.7772,-3.5276,5.6375;1.7942,-4.5037,6.7365;.0289,-4.7726,6.6627;-4.0723,-1.5804,6.4787;-2.6333,.1635,7.1831;-1.9322,.922,6.8079;-7.2661,2.7106,7.3346;-8.078,3.3485,7.7359;-7.7176,1.985,6.6325;-6.5673,3.3361,6.7538;-6.526,1.9803,8.4548;-6.1572,2.7193,9.1937;-7.2395,1.3348,9.0019;-5.3508,1.1136,7.9698;-5.6795,.4553,7.1465;-5.0152,.4518,8.7857;-4.1745,1.9602,7.5091;-4.2207,2.669,6.507;-3.4486,2.2018,8.3307;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723968871174</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">0.004343627532 0.000573221820 0.026380310203 0.008512755458</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">-0.002334786 0.000103417 0.000169199 0.000249836 0.000256187 0.000381994 0.000425331 0.000688999 0.001000101 0.001408268 0.001532111 0.002039101 0.002842079 0.003139580 0.003389239 0.003553128 0.004139797 0.004668174 0.006456896 0.007134454 0.009589230 0.010798640 0.012034684 0.015700880 0.017362040 0.018786643 0.020513163 0.024643094 0.026343962 0.027660255 0.028938831 0.031776287 0.032673207 0.034091324 0.034807685 0.038911782 0.041523362 0.046129905 0.047414685 0.049218790 0.050013996 0.050266615 0.050929878 0.051191572 0.052314817 0.054049900 0.055925298 0.059684189 0.063253295 0.065514042 0.069949937 0.070465322 0.072766254 0.074730556 0.075499027 0.077618424 0.079201920 0.081100911 0.082119288 0.085788481 0.089211082 0.097872261 0.101378818 0.104904550 0.110246202 0.112867963 0.113622940 0.113790598 0.122735420 0.129238301 0.133941746 0.136543156 0.138378725 0.141251659 0.153141132 0.154395771 0.156398372 0.159699072 0.161372211 0.173849101 0.178111085 0.183183465 0.194834538 0.202011322 0.211610730 0.216901610 0.220243963 0.238098062 0.249213848 0.255452927 0.292941188 0.311520747 0.334034814 0.377614825 0.418296350 0.469592937 0.497268530 0.523178916 0.566153850 0.584712033 0.615665237 0.624469446 0.679419898 0.726527153 0.741541128 0.756154707 0.761723200 0.765596522 0.769734051 0.775761887 0.776961274 0.781932942 0.784011493 0.803798242 0.808065203 0.814976424 0.819709849 0.836092856 0.843716024 0.844479844 0.858783995 0.864772575 0.895004451 0.898819851 0.901183048 0.907972639 0.910575150 0.914441364 0.926973462 0.975091834 1.367446987 1.467213488</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="-0.53983218" y3="-2.11856583" z3="3.20855099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40210794" y3="-1.6140427" z3="2.23322249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.40532663" y3="-3.20397775" z3="3.04939438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.27387167" y3="-1.77511625" z3="3.87392314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.90436596" y3="-1.79714104" z3="3.81324146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.02407869" y3="-2.32233992" z3="4.77673006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.70565795" y3="-2.19206575" z3="3.15997787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12593368" y3="-0.29883103" z3="4.02894413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13945158" y3="0.20992602" z3="3.04309579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.26028419" y3="0.11667393" z3="4.57980122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40637935" y3="0.02723914" z3="4.8056064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27699252" y3="-0.41554866" z3="4.28871236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.55117002" y3="1.12217856" z3="4.85286313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39020585" y3="-0.5449335" z3="6.23003598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34112385" y3="-0.44869292" z3="8.51891565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13481151" y3="-1.19560762" z3="8.70566849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40979435" y3="0.30650536" z3="9.33416568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97306154" y3="-1.14808964" z3="8.65085425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8753214" y3="-1.58380527" z3="9.66749261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16493129" y3="-0.39352643" z3="8.55950503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74320952" y3="-2.24059519" z3="7.60854599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81611648" y3="-1.78214816" z3="6.60631258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57184006" y3="-2.97180685" z3="7.65653649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5980096" y3="-2.96235594" z3="7.73575436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66991526" y3="-3.44932009" z3="8.72826722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41806467" y3="-2.21853112" z3="7.70307677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81982864" y3="-4.00576342" z3="6.64148561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.77878799" y3="-3.53990811" z3="5.64058036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79881106" y3="-4.50954301" z3="6.74270575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.03391561" y3="-4.78200616" z3="6.67171972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0799987" y3="-1.5620894" z3="6.46797556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62050432" y3="0.16282093" z3="7.1763908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92210039" y3="0.92582001" z3="6.80669229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2787906" y3="2.69981729" z3="7.33723633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.09815839" y3="3.32796685" z3="7.73671939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.71990087" y3="1.9710593" z3="6.63242808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.58551102" y3="3.33354359" z3="6.76022725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53385811" y3="1.975401" z3="8.45789093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.17343433" y3="2.71680862" z3="9.19876033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24157682" y3="1.32170251" z3="9.00278645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34940306" y3="1.12133352" z3="7.97230081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67021397" y3="0.45955711" z3="7.14857531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00595522" y3="0.46223988" z3="8.78697287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18280747" y3="1.98093995" z3="7.51399394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.23301431" y3="2.69187538" z3="6.51483505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44794916" y3="2.21339902" z3="8.32841692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.5398,-2.1186,3.2086;-.4021,-1.614,2.2332;-.4053,-3.204,3.0494;.2739,-1.7751,3.8739;-1.9044,-1.7971,3.8132;-2.0241,-2.3223,4.7767;-2.7057,-2.1921,3.16;-2.1259,-.2988,4.0289;-2.1395,.2099,3.0431;-1.2603,.1167,4.5798;-3.4064,.0272,4.8056;-4.277,-.4155,4.2887;-3.5512,1.1222,4.8529;-3.3902,-.5449,6.23;-2.3411,-.4487,8.5189;-3.1348,-1.1956,8.7057;-2.4098,.3065,9.3342;-.9731,-1.1481,8.6509;-.8753,-1.5838,9.6675;-.1649,-.3935,8.5595;-.7432,-2.2406,7.6085;-.8161,-1.7821,6.6063;-1.5718,-2.9718,7.6565;.598,-2.9624,7.7358;.6699,-3.4493,8.7283;1.4181,-2.2185,7.7031;.8198,-4.0058,6.6415;.7788,-3.5399,5.6406;1.7988,-4.5095,6.7427;.0339,-4.782,6.6717;-4.08,-1.5621,6.468;-2.6205,.1628,7.1764;-1.9221,.9258,6.8067;-7.2788,2.6998,7.3372;-8.0982,3.328,7.7367;-7.7199,1.9711,6.6324;-6.5855,3.3335,6.7602;-6.5339,1.9754,8.4579;-6.1734,2.7168,9.1988;-7.2416,1.3217,9.0028;-5.3494,1.1213,7.9723;-5.6702,.4596,7.1486;-5.006,.4622,8.787;-4.1828,1.9809,7.514;-4.233,2.6919,6.5148;-3.4479,2.2134,8.3284;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723916653594</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">0.001989179254 0.000306488333 0.025071668969 0.008512586026</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">-0.001855425 -0.000112068 0.000105415 0.000170095 0.000263372 0.000298902 0.000395466 0.000587485 0.000761385 0.001138796 0.001453722 0.002010869 0.002647963 0.003112617 0.003290821 0.003540223 0.003986561 0.004675953 0.006456349 0.007135201 0.009589336 0.010798623 0.012034073 0.015712974 0.017436785 0.018790108 0.020597326 0.024659284 0.026344055 0.027659447 0.028943991 0.031947950 0.032734207 0.034091534 0.034921081 0.038912460 0.041521514 0.046152122 0.047417051 0.049217726 0.050017870 0.050268443 0.050930430 0.051195101 0.052314981 0.054092506 0.055925104 0.059689756 0.063258541 0.065513831 0.069948963 0.070465231 0.072806493 0.074730425 0.075541048 0.077772173 0.079203689 0.081125031 0.082118930 0.085815078 0.089557162 0.097883370 0.101411953 0.104978181 0.110259808 0.112868404 0.113623480 0.113791737 0.122746496 0.129239931 0.133964770 0.136542686 0.138390734 0.141257896 0.153206005 0.154448819 0.156457271 0.159702540 0.161372845 0.173824407 0.178146178 0.183183645 0.194864145 0.201999487 0.211694530 0.216902248 0.220470792 0.238160178 0.249181888 0.255452207 0.292945743 0.311527232 0.334035219 0.377615713 0.418295925 0.469592664 0.497281575 0.523184145 0.566156584 0.584712062 0.615650793 0.624469366 0.679419382 0.726809059 0.741551046 0.756155753 0.761724259 0.765597762 0.769736499 0.775777235 0.776962944 0.781920645 0.784011727 0.803799286 0.808070389 0.815000779 0.819709996 0.836092848 0.843752675 0.844479860 0.858790114 0.864793914 0.895008847 0.898826615 0.901213492 0.907988054 0.910576538 0.914460538 0.926987157 0.975291134 1.368744261 1.467218813</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="-0.5413073" y3="-2.12809887" z3="3.20733539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39554569" y3="-1.62222939" z3="2.23384866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.41398951" y3="-3.21408406" z3="3.04604665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.27207973" y3="-1.79230537" z3="3.87699162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.90618327" y3="-1.79803371" z3="3.80697516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.03410727" y3="-2.32441932" z3="4.76882091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.70740701" y3="-2.1853485" z3="3.14898521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.11751887" y3="-0.29856303" z3="4.02517905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.12405909" y3="0.21232394" z3="3.04023447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.25050059" y3="0.10901417" z3="4.57977634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39757811" y3="0.03529276" z3="4.79939396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27023911" y3="-0.40063408" z3="4.27998557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.53485891" y3="1.13126339" z3="4.84504312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38933952" y3="-0.53957253" z3="6.22412822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33880461" y3="-0.45665588" z3="8.51393462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13113861" y3="-1.20711935" z3="8.69298822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41736843" y3="0.29664534" z3="9.33050915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96870964" y3="-1.15041122" z3="8.65490825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87459804" y3="-1.58646148" z3="9.67180136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16289786" y3="-0.39283911" z3="8.56785924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.73349789" y3="-2.24055407" z3="7.61177818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.80642975" y3="-1.78003759" z3="6.61050179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56122545" y3="-2.97293496" z3="7.65757841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60720944" y3="-2.96297143" z3="7.7373889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.6824777" y3="-3.44679679" z3="8.73120799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.42881501" y3="-2.2211034" z3="7.69822094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81952017" y3="-4.01047426" z3="6.64517444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.77542993" y3="-3.54697104" z3="5.64332682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79608102" y3="-4.5194246" z3="6.74261293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.0292216" y3="-4.78202325" z3="6.68151149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.09398258" y3="-1.54939929" z3="6.45787841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60856193" y3="0.15261041" z3="7.16917337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91431573" y3="0.92265053" z3="6.80539823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29474492" y3="2.69335605" z3="7.34189507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.10778487" y3="3.32928561" z3="7.7414683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.74497254" y3="1.95963015" z3="6.64885415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.60413154" y3="3.31882102" z3="6.75263483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54264512" y3="1.97733793" z3="8.46352939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.18677796" y3="2.7229339" z3="9.20174662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2436465" y3="1.31932886" z3="9.01108128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35173005" y3="1.1326283" z3="7.97722439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.66565121" y3="0.46782222" z3="7.15331188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0006944" y3="0.47626929" z3="8.79064232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19567774" y3="2.00505952" z3="7.5202503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.24833527" y3="2.71632379" z3="6.52460342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44384652" y3="2.22132562" z3="8.32414921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5413,-2.1281,3.2073;-.3955,-1.6222,2.2338;-.414,-3.2141,3.046;.2721,-1.7923,3.877;-1.9062,-1.798,3.807;-2.0341,-2.3244,4.7688;-2.7074,-2.1853,3.149;-2.1175,-.2986,4.0252;-2.1241,.2123,3.0402;-1.2505,.109,4.5798;-3.3976,.0353,4.7994;-4.2702,-.4006,4.28;-3.5349,1.1313,4.845;-3.3893,-.5396,6.2241;-2.3388,-.4567,8.5139;-3.1311,-1.2071,8.693;-2.4174,.2966,9.3305;-.9687,-1.1504,8.6549;-.8746,-1.5865,9.6718;-.1629,-.3928,8.5679;-.7335,-2.2406,7.6118;-.8064,-1.78,6.6105;-1.5612,-2.9729,7.6576;.6072,-2.963,7.7374;.6825,-3.4468,8.7312;1.4288,-2.2211,7.6982;.8195,-4.0105,6.6452;.7754,-3.547,5.6433;1.7961,-4.5194,6.7426;.0292,-4.782,6.6815;-4.094,-1.5494,6.4579;-2.6086,.1526,7.1692;-1.9143,.9227,6.8054;-7.2947,2.6934,7.3419;-8.1078,3.3293,7.7415;-7.745,1.9596,6.6489;-6.6041,3.3188,6.7526;-6.5426,1.9773,8.4635;-6.1868,2.7229,9.2017;-7.2436,1.3193,9.0111;-5.3517,1.1326,7.9772;-5.6657,.4678,7.1533;-5.0007,.4763,8.7906;-4.1957,2.0051,7.5203;-4.2483,2.7163,6.5246;-3.4438,2.2213,8.3241;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723805986543</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">0.004263261365 0.000526139352 0.028342878596 0.008512952291</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">-0.000683772 0.000117185 0.000157590 0.000267308 0.000294685 0.000387469 0.000443258 0.000679703 0.000982294 0.001288438 0.001484501 0.002027717 0.002902116 0.003145527 0.003440833 0.003549329 0.004118995 0.004670823 0.006460127 0.007140746 0.009591268 0.010799448 0.012077726 0.015735120 0.017500788 0.018794922 0.020622271 0.024653970 0.026344312 0.027660272 0.028943420 0.032001898 0.032754005 0.034093256 0.034935325 0.038913404 0.041520814 0.046178768 0.047421918 0.049218933 0.050020981 0.050270985 0.050930680 0.051198148 0.052326479 0.054100497 0.055924311 0.059687863 0.063260052 0.065513190 0.069949330 0.070466336 0.072816893 0.074729332 0.075547969 0.077809337 0.079204315 0.081135771 0.082118745 0.085821704 0.089639251 0.097887233 0.101422214 0.105000305 0.110262211 0.112868474 0.113625159 0.113792675 0.122750529 0.129241233 0.133974910 0.136545800 0.138396596 0.141257280 0.153220784 0.154460726 0.156473374 0.159704038 0.161373286 0.173834944 0.178150805 0.183183825 0.194874233 0.201997490 0.211730839 0.216909200 0.220575515 0.238210777 0.249177964 0.255453581 0.292954644 0.311541780 0.334036792 0.377621498 0.418296228 0.469592526 0.497337632 0.523188434 0.566157579 0.584713843 0.615677897 0.624469637 0.679420178 0.727051538 0.741554523 0.756156717 0.761725049 0.765598386 0.769738572 0.775787707 0.776965652 0.781935745 0.784011942 0.803799548 0.808073753 0.815027266 0.819744451 0.836092933 0.843771709 0.844496943 0.858792485 0.864808959 0.895013445 0.898830218 0.901232240 0.907999760 0.910579613 0.914470661 0.926996127 0.975405397 1.370546856 1.467217141</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="-0.55099436" y3="-2.13709595" z3="3.21157171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40220286" y3="-1.63946004" z3="2.23417545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.43157489" y3="-3.22530348" z3="3.05831841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.26509107" y3="-1.8021413" z3="3.87842839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.91302241" y3="-1.7934048" z3="3.80991098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.04492847" y3="-2.31449565" z3="4.77410285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.71770424" y3="-2.17753086" z3="3.15425479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.11287885" y3="-0.29140257" z3="4.02214646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.11639828" y3="0.21608114" z3="3.03536455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.24257688" y3="0.11208315" z3="4.57490681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39025544" y3="0.05431745" z3="4.7958498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.26683806" y3="-0.3722912" z3="4.27529389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.51692479" y3="1.15149015" z3="4.84520492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38590707" y3="-0.52360048" z3="6.21829905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33885376" y3="-0.44703181" z3="8.51066599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13259607" y3="-1.19586224" z3="8.68909565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41323798" y3="0.30387455" z3="9.32937782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97079024" y3="-1.14563197" z3="8.64748428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87434449" y3="-1.57916955" z3="9.66543232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.16230653" y3="-0.3912746" z3="8.55562636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74033869" y3="-2.24069747" z3="7.60824752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81398267" y3="-1.78509672" z3="6.60474364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56858093" y3="-2.97222684" z3="7.65918557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60074622" y3="-2.96223595" z3="7.73729888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67526192" y3="-3.44099751" z3="8.73369814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.42117703" y3="-2.21930313" z3="7.69594029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81788542" y3="-4.01499327" z3="6.65102491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.77458885" y3="-3.55733255" z3="5.6463435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7962413" y3="-4.51973903" z3="6.75370598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.03067904" y3="-4.78952016" z3="6.69006189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08613621" y3="-1.53569958" z3="6.44834004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61142656" y3="0.17154629" z3="7.1696256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9109023" y3="0.93478511" z3="6.80675888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29070156" y3="2.67913245" z3="7.34117026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.11460056" y3="3.30217725" z3="7.73821577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.72559947" y3="1.94470167" z3="6.63834038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.60189962" y3="3.31556869" z3="6.76279022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54051687" y3="1.96423517" z3="8.46406545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.19155383" y3="2.71087021" z3="9.20679736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24195886" y3="1.30102767" z3="9.00749264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34454085" y3="1.12427538" z3="7.97965429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.65626837" y3="0.45721299" z3="7.15632593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99367298" y3="0.46985059" z3="8.79484597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18663276" y3="1.99543779" z3="7.52174982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.24525208" y3="2.71106592" z3="6.52608517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44673885" y3="2.22426132" z3="8.32986968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.551,-2.1371,3.2116;-.4022,-1.6395,2.2342;-.4316,-3.2253,3.0583;.2651,-1.8021,3.8784;-1.913,-1.7934,3.8099;-2.0449,-2.3145,4.7741;-2.7177,-2.1775,3.1543;-2.1129,-.2914,4.0221;-2.1164,.2161,3.0354;-1.2426,.1121,4.5749;-3.3903,.0543,4.7958;-4.2668,-.3723,4.2753;-3.5169,1.1515,4.8452;-3.3859,-.5236,6.2183;-2.3389,-.447,8.5107;-3.1326,-1.1959,8.6891;-2.4132,.3039,9.3294;-.9708,-1.1456,8.6475;-.8743,-1.5792,9.6654;-.1623,-.3913,8.5556;-.7403,-2.2407,7.6082;-.814,-1.7851,6.6047;-1.5686,-2.9722,7.6592;.6007,-2.9622,7.7373;.6753,-3.441,8.7337;1.4212,-2.2193,7.6959;.8179,-4.015,6.651;.7746,-3.5573,5.6463;1.7962,-4.5197,6.7537;.0307,-4.7895,6.6901;-4.0861,-1.5357,6.4483;-2.6114,.1715,7.1696;-1.9109,.9348,6.8068;-7.2907,2.6791,7.3412;-8.1146,3.3022,7.7382;-7.7256,1.9447,6.6383;-6.6019,3.3156,6.7628;-6.5405,1.9642,8.4641;-6.1916,2.7109,9.2068;-7.242,1.301,9.0075;-5.3445,1.1243,7.9797;-5.6563,.4572,7.1563;-4.9937,.4699,8.7948;-4.1866,1.9954,7.5217;-4.2453,2.7111,6.5261;-3.4467,2.2243,8.3299;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723932788591</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">0.002196943664 0.000357178019 0.030231562472 0.008513035694</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">-0.000479562 -0.000047551 0.000134139 0.000204453 0.000273257 0.000354646 0.000408420 0.000669320 0.000990867 0.001279174 0.001504415 0.002027631 0.002925999 0.003161131 0.003469177 0.003551484 0.004107632 0.004671360 0.006471149 0.007151278 0.009590957 0.010806018 0.012074398 0.015745487 0.017525353 0.018799386 0.020655377 0.024658751 0.026345053 0.027660461 0.028944098 0.032079897 0.032770378 0.034097499 0.034999058 0.038913650 0.041520828 0.046182439 0.047422065 0.049218273 0.050020893 0.050270949 0.050930770 0.051198494 0.052325896 0.054121617 0.055923941 0.059688699 0.063259772 0.065512916 0.069949240 0.070470962 0.072825241 0.074730086 0.075550949 0.077817618 0.079204067 0.081135281 0.082122570 0.085832446 0.089715486 0.097893723 0.101425605 0.105012433 0.110267546 0.112868324 0.113630717 0.113794841 0.122756899 0.129240933 0.133981051 0.136550118 0.138401076 0.141257039 0.153231595 0.154476433 0.156508278 0.159704378 0.161373239 0.173845689 0.178157694 0.183183888 0.194878243 0.202021982 0.211770865 0.216909217 0.220648868 0.238207586 0.249191756 0.255462405 0.292968476 0.311546450 0.334037217 0.377619940 0.418295963 0.469592644 0.497459687 0.523190927 0.566158184 0.584713802 0.615710661 0.624469771 0.679421261 0.727116857 0.741554859 0.756156835 0.761724996 0.765599166 0.769739407 0.775792464 0.776967640 0.782061609 0.784012046 0.803799560 0.808081391 0.815054897 0.819842014 0.836093218 0.843772691 0.844529144 0.858793249 0.864814762 0.895025141 0.898830323 0.901235468 0.908000113 0.910590454 0.914475560 0.926998784 0.975472522 1.370983320 1.467217720</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="-0.55905668" y3="-2.14591892" z3="3.21567573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40692442" y3="-1.65612073" z3="2.23482744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.4464409" y3="-3.23590402" z3="3.07021078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.25892788" y3="-1.81149553" z3="3.88047642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9188517" y3="-1.78967931" z3="3.81154213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.05486356" y3="-2.30471929" z3="4.77829836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.72608797" y3="-2.17161947" z3="3.15784427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.10845569" y3="-0.28535235" z3="4.01644752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.11054575" y3="0.21757656" z3="3.0272963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.23471266" y3="0.11492719" z3="4.56605663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.38167045" y3="0.07172806" z3="4.79178341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.26288643" y3="-0.34625199" z3="4.27209636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.49856294" y3="1.16977462" z3="4.84099239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37916451" y3="-0.50982293" z3="6.21322998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33219936" y3="-0.44377427" z3="8.50556109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12949794" y3="-1.1893775" z3="8.68207186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40518496" y3="0.30709064" z3="9.32463774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96716959" y3="-1.14725432" z3="8.64479099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87215594" y3="-1.5777191" z3="9.66409826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1563102" y3="-0.39596449" z3="8.55014748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74032396" y3="-2.24636146" z3="7.60902816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81656021" y3="-1.79446928" z3="6.60403653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56854988" y3="-2.97760349" z3="7.66500028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60104298" y3="-2.96715646" z3="7.73868756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67660355" y3="-3.44256241" z3="8.73656222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.42089067" y3="-2.22375403" z3="7.69441419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81880005" y3="-4.02319402" z3="6.65588768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.77461577" y3="-3.56904883" z3="5.64974403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79793112" y3="-4.52602978" z3="6.76000959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.0328379" y3="-4.79882466" z3="6.69784257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08568318" y3="-1.51969243" z3="6.43967762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59854842" y3="0.1745865" z3="7.16401283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90272089" y3="0.94538502" z3="6.8064408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29893998" y3="2.6682053" z3="7.34213322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.13840549" y3="3.27194569" z3="7.73853259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.71392203" y3="1.93290789" z3="6.62809606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.61721506" y3="3.32443576" z3="6.77583995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54630064" y3="1.95519037" z3="8.46479691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.20608675" y3="2.70109552" z3="9.21110307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24366531" y3="1.28430858" z3="9.00253927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34208873" y3="1.12722384" z3="7.9820286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.64581628" y3="0.45654763" z3="7.15878599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98497696" y3="0.47648619" z3="8.7973488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1943016" y3="2.01136089" z3="7.52578375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25574562" y3="2.726028" z3="6.53215467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44502609" y3="2.23332306" z3="8.32931618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.5591,-2.1459,3.2157;-.4069,-1.6561,2.2348;-.4464,-3.2359,3.0702;.2589,-1.8115,3.8805;-1.9189,-1.7897,3.8115;-2.0549,-2.3047,4.7783;-2.7261,-2.1716,3.1578;-2.1085,-.2854,4.0164;-2.1105,.2176,3.0273;-1.2347,.1149,4.5661;-3.3817,.0717,4.7918;-4.2629,-.3463,4.2721;-3.4986,1.1698,4.841;-3.3792,-.5098,6.2132;-2.3322,-.4438,8.5056;-3.1295,-1.1894,8.6821;-2.4052,.3071,9.3246;-.9672,-1.1473,8.6448;-.8722,-1.5777,9.6641;-.1563,-.396,8.5501;-.7403,-2.2464,7.609;-.8166,-1.7945,6.604;-1.5685,-2.9776,7.665;.601,-2.9672,7.7387;.6766,-3.4426,8.7366;1.4209,-2.2238,7.6944;.8188,-4.0232,6.6559;.7746,-3.569,5.6497;1.7979,-4.526,6.76;.0328,-4.7988,6.6978;-4.0857,-1.5197,6.4397;-2.5985,.1746,7.164;-1.9027,.9454,6.8064;-7.2989,2.6682,7.3421;-8.1384,3.2719,7.7385;-7.7139,1.9329,6.6281;-6.6172,3.3244,6.7758;-6.5463,1.9552,8.4648;-6.2061,2.7011,9.2111;-7.2437,1.2843,9.0025;-5.3421,1.1272,7.982;-5.6458,.4565,7.1588;-4.985,.4765,8.7973;-4.1943,2.0114,7.5258;-4.2557,2.726,6.5322;-3.445,2.2333,8.3293;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723921300475</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">0.001357157592 0.000279557520 0.029404932670 0.008512150653</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">-0.000778620 0.000032258 0.000136048 0.000235754 0.000274955 0.000371307 0.000424262 0.000671366 0.000992603 0.001459843 0.001493044 0.002032576 0.002912952 0.003157739 0.003470599 0.003564304 0.004194335 0.004671984 0.006475161 0.007156862 0.009591435 0.010806907 0.012073815 0.015748647 0.017531598 0.018800518 0.020665080 0.024658163 0.026344888 0.027660508 0.028944593 0.032095351 0.032779317 0.034098817 0.035018092 0.038913639 0.041520878 0.046184081 0.047421718 0.049217687 0.050020828 0.050270815 0.050930802 0.051198428 0.052326784 0.054120846 0.055923828 0.059687589 0.063260135 0.065512417 0.069949261 0.070470797 0.072826525 0.074727827 0.075552081 0.077823846 0.079204073 0.081134560 0.082121475 0.085833577 0.089743109 0.097895301 0.101427342 0.105017529 0.110268810 0.112868307 0.113632150 0.113795696 0.122758209 0.129240873 0.133983357 0.136552290 0.138403107 0.141256835 0.153241244 0.154478492 0.156532469 0.159704272 0.161372902 0.173847851 0.178160607 0.183183865 0.194879858 0.202021334 0.211774461 0.216910641 0.220670397 0.238226383 0.249209227 0.255461301 0.292966722 0.311548349 0.334037157 0.377655376 0.418296051 0.469592565 0.497542883 0.523195864 0.566158059 0.584713557 0.615708463 0.624469645 0.679421499 0.727199290 0.741554979 0.756157111 0.761724905 0.765599193 0.769739517 0.775792590 0.776967473 0.782085487 0.784012195 0.803799473 0.808081284 0.815057231 0.819840161 0.836093526 0.843773112 0.844540655 0.858796055 0.864815783 0.895026048 0.898831183 0.901237452 0.908004315 0.910589991 0.914476015 0.926998956 0.975493634 1.371122130 1.467218157</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="-0.56805861" y3="-2.15533053" z3="3.21983099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4120377" y3="-1.67317274" z3="2.2358741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.46344403" y3="-3.24704447" z3="3.08170687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.25218386" y3="-1.82261526" z3="3.88273562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.92526516" y3="-1.78544528" z3="3.8131847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.06573988" y3="-2.29449415" z3="4.78239896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.73545483" y3="-2.1644415" z3="3.16138516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.10316095" y3="-0.27868207" z3="4.01098571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.10361285" y3="0.21972631" z3="3.019471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.22533711" y3="0.11756926" z3="4.55710926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37193667" y3="0.09134147" z3="4.78778578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.25817488" y3="-0.31684706" z3="4.26880291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a13" x3="-3.47730239" y3="1.19064836" z3="4.83791742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37279364" y3="-0.49317816" z3="6.208059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96397599" y3="-1.14831354" z3="8.64103495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87048267" y3="-1.57635028" z3="9.66154159">
                           <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="-0.74106544" y3="-2.25169945" z3="7.60886507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81859384" y3="-1.80368585" z3="6.60222794">
                           <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="0.60032906" y3="-2.9724539" z3="7.74014848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67593361" y3="-3.44473855" z3="8.73950799">
                           <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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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="0.03536972" y3="-4.80878798" z3="6.7050058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08406383" y3="-1.50073838" z3="6.43135906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58836098" y3="0.18398233" z3="7.1603457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89283838" y3="0.95639526" z3="6.80674488">
                           <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="-8.14881876" y3="3.2529998" z3="7.73659987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.71889337" y3="1.9191534" z3="6.62834369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63095907" y3="3.31191933" z3="6.77760872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55234146" y3="1.9446297" z3="8.4653251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.22285877" y3="2.69138196" z3="9.21578157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.244471" y3="1.26410074" z3="8.9981061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3384236" y3="1.12967771" z3="7.98418605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.63367635" y3="0.45586905" z3="7.16031258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9766973" y3="0.4820182" z3="8.7998075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19742472" y3="2.02323231" z3="7.53030367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2643538" y3="2.74074945" z3="6.53895654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4463014" y3="2.24448916" z3="8.33019084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.5681,-2.1553,3.2198;-.412,-1.6732,2.2359;-.4634,-3.247,3.0817;.2522,-1.8226,3.8827;-1.9253,-1.7854,3.8132;-2.0657,-2.2945,4.7824;-2.7355,-2.1644,3.1614;-2.1032,-.2787,4.011;-2.1036,.2197,3.0195;-1.2253,.1176,4.5571;-3.3719,.0913,4.7878;-4.2582,-.3168,4.2688;-3.4773,1.1906,4.8379;-3.3728,-.4932,6.2081;-2.3258,-.4385,8.5008;-3.1266,-1.1809,8.6751;-2.3961,.3113,9.3211;-.964,-1.1483,8.641;-.8705,-1.5764,9.6615;-.1497,-.4009,8.544;-.7411,-2.2517,7.6089;-.8186,-1.8037,6.6022;-1.5698,-2.982,7.6694;.6003,-2.9725,7.7401;.6759,-3.4447,8.7395;1.4198,-2.2288,7.6939;.8199,-4.0318,6.6609;.7758,-3.5811,5.6532;1.7999,-4.5326,6.7675;.0354,-4.8088,6.705;-4.0841,-1.5007,6.4314;-2.5884,.184,7.1603;-1.8928,.9564,6.8067;-7.3083,2.654,7.3424;-8.1488,3.253,7.7366;-7.7189,1.9192,6.6283;-6.631,3.3119,6.7776;-6.5523,1.9446,8.4653;-6.2229,2.6914,9.2158;-7.2445,1.2641,8.9981;-5.3384,1.1297,7.9842;-5.6337,.4559,7.1603;-4.9767,.482,8.7998;-4.1974,2.0232,7.5303;-4.2644,2.7407,6.539;-3.4463,2.2445,8.3302;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723917203762</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">0.002253614195 0.000385588007 0.023591715166 0.008512775829</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">-0.001094804 -0.000295571 0.000128720 0.000202070 0.000282546 0.000355670 0.000415543 0.000656306 0.000992720 0.001400342 0.001972627 0.002047326 0.002973474 0.003180191 0.003473243 0.003679359 0.004422012 0.004671988 0.006489189 0.007173043 0.009591770 0.010808096 0.012074179 0.015760163 0.017554907 0.018803379 0.020680960 0.024657843 0.026344829 0.027660679 0.028944903 0.032110137 0.032789536 0.034107271 0.035051440 0.038913616 0.041520777 0.046184110 0.047424390 0.049216504 0.050020631 0.050270982 0.050930822 0.051198574 0.052327263 0.054122568 0.055923204 0.059694046 0.063260146 0.065511941 0.069949091 0.070471750 0.072826995 0.074726202 0.075552927 0.077828600 0.079203741 0.081136169 0.082120466 0.085834172 0.089754667 0.097895195 0.101427697 0.105021206 0.110269637 0.112868023 0.113634367 0.113795886 0.122759586 0.129240590 0.133983939 0.136559593 0.138404794 0.141256135 0.153251871 0.154481948 0.156596572 0.159704817 0.161373805 0.173881105 0.178162567 0.183184239 0.194881559 0.202096212 0.211772087 0.216909941 0.220695985 0.238241071 0.249284637 0.255460871 0.292966545 0.311549028 0.334037172 0.377859689 0.418306184 0.469592463 0.497949757 0.523204921 0.566158702 0.584713557 0.615750771 0.624469646 0.679422060 0.727374030 0.741555046 0.756157339 0.761724878 0.765600073 0.769739600 0.775792512 0.776967451 0.782232833 0.784012305 0.803799413 0.808082255 0.815059972 0.819843089 0.836093538 0.843772984 0.844555377 0.858796008 0.864815939 0.895030387 0.898831518 0.901237569 0.908004628 0.910590228 0.914476304 0.926998848 0.975503372 1.371238384 1.467218246</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="-0.57400106" y3="-2.16168042" z3="3.21853747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41381851" y3="-1.6818668" z3="2.2342397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.47642948" y3="-3.25421117" z3="3.08206455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.24775863" y3="-1.83366321" z3="3.88188566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.92946939" y3="-1.78283115" z3="3.8101215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.07529646" y3="-2.29300505" z3="4.77772383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.7414917" y3="-2.1545121" z3="3.15643192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09754857" y3="-0.27541589" z3="4.01103763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09327971" y3="0.22580646" z3="3.02124038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.21807696" y3="0.113745" z3="4.55966281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.36533181" y3="0.10037145" z3="4.78661811">
                           <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="-3.46526509" y3="1.19985499" z3="4.8408035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36887205" y3="-0.48742479" z3="6.20479989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33123578" y3="-0.42912481" z3="8.50134062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.130052" y3="-1.17351833" z3="8.67569361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40215093" y3="0.31926458" z3="9.32275435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96816145" y3="-1.13559887" z3="8.63665535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87013139" y3="-1.56231694" z3="9.65717784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.15597506" y3="-0.38664528" z3="8.53577018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74743805" y3="-2.24003303" z3="7.60512888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82206711" y3="-1.79333564" z3="6.59769235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57856105" y3="-2.96756964" z3="7.66521175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5915132" y3="-2.96456791" z3="7.73965973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66484061" y3="-3.43253364" z3="8.74125659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41347906" y3="-2.22382497" z3="7.69059155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80794719" y3="-4.02968771" z3="6.66550944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.76505839" y3="-3.58394794" z3="5.65549832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78649916" y3="-4.53266638" z3="6.77454479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02127238" y3="-4.80424073" z3="6.71363138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07237511" y3="-1.50049316" z3="6.42387335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59633044" y3="0.19611902" z3="7.16290648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89797569" y3="0.96728317" z3="6.81019425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29511767" y3="2.64078977" z3="7.33920338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.1461999" y3="3.23341355" z3="7.73102951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69530165" y3="1.90134747" z3="6.61996099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.61608232" y3="3.30697383" z3="6.7794874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54258306" y3="1.93375743" z3="8.46577382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.21034737" y3="2.68178549" z3="9.21261311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2374453" y3="1.25911068" z3="9.00064567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33211707" y3="1.11340511" z3="7.98967136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.62943288" y3="0.43781515" z3="7.16825551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97402711" y3="0.4678885" z3="8.80870265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18829297" y3="2.00282813" z3="7.53329082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25795607" y3="2.72360761" z3="6.5436925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44309801" y3="2.23172957" z3="8.33996168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.574,-2.1617,3.2185;-.4138,-1.6819,2.2342;-.4764,-3.2542,3.0821;.2478,-1.8337,3.8819;-1.9295,-1.7828,3.8101;-2.0753,-2.293,4.7777;-2.7415,-2.1545,3.1564;-2.0975,-.2754,4.011;-2.0933,.2258,3.0212;-1.2181,.1137,4.5597;-3.3653,.1004,4.7866;-4.253,-.3017,4.2653;-3.4653,1.1999,4.8408;-3.3689,-.4874,6.2048;-2.3312,-.4291,8.5013;-3.1301,-1.1735,8.6757;-2.4022,.3193,9.3228;-.9682,-1.1356,8.6367;-.8701,-1.5623,9.6572;-.156,-.3866,8.5358;-.7474,-2.24,7.6051;-.8221,-1.7933,6.5977;-1.5786,-2.9676,7.6652;.5915,-2.9646,7.7397;.6648,-3.4325,8.7413;1.4135,-2.2238,7.6906;.8079,-4.0297,6.6655;.7651,-3.5839,5.6555;1.7865,-4.5327,6.7745;.0213,-4.8042,6.7136;-4.0724,-1.5005,6.4239;-2.5963,.1961,7.1629;-1.898,.9673,6.8102;-7.2951,2.6408,7.3392;-8.1462,3.2334,7.731;-7.6953,1.9013,6.62;-6.6161,3.307,6.7795;-6.5426,1.9338,8.4658;-6.2103,2.6818,9.2126;-7.2374,1.2591,9.0006;-5.3321,1.1134,7.9897;-5.6294,.4378,7.1683;-4.974,.4679,8.8087;-4.1883,2.0028,7.5333;-4.258,2.7236,6.5437;-3.4431,2.2317,8.34;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724040471494</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">0.002989205942 0.000501568322 0.026803024441 0.008512802260</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">-0.001806452 0.000026379 0.000133781 0.000244844 0.000294671 0.000355637 0.000417525 0.000679015 0.001022127 0.001457310 0.002035897 0.002167603 0.002974305 0.003182101 0.003479835 0.003707605 0.004670710 0.005007069 0.006518337 0.007201068 0.009591961 0.010821132 0.012074421 0.015773868 0.017573101 0.018808252 0.020697917 0.024664376 0.026344885 0.027661024 0.028946089 0.032131492 0.032799337 0.034126517 0.035130892 0.038913605 0.041524132 0.046184962 0.047424761 0.049215936 0.050020652 0.050271192 0.050930994 0.051198549 0.052327229 0.054125756 0.055922695 0.059701964 0.063260313 0.065513210 0.069949350 0.070471636 0.072828517 0.074726932 0.075554623 0.077834490 0.079203742 0.081136597 0.082121390 0.085837230 0.089776156 0.097895665 0.101427890 0.105024716 0.110270677 0.112867926 0.113641208 0.113797053 0.122763767 0.129240933 0.133984356 0.136582455 0.138405840 0.141258268 0.153277507 0.154486891 0.156731816 0.159704731 0.161373576 0.173967741 0.178175833 0.183184081 0.194886931 0.202208065 0.211772378 0.216910969 0.220718883 0.238262595 0.249366520 0.255464050 0.292968131 0.311550165 0.334038522 0.378250295 0.418326188 0.469594597 0.498877951 0.523247638 0.566158824 0.584716060 0.615804747 0.624470394 0.679426145 0.727735444 0.741555198 0.756158502 0.761725464 0.765600470 0.769739906 0.775797224 0.776967665 0.782390347 0.784016406 0.803799686 0.808086906 0.815081126 0.819876886 0.836097284 0.843775246 0.844618352 0.858802968 0.864817810 0.895042363 0.898831455 0.901241100 0.908008997 0.910593234 0.914494049 0.926999088 0.975654780 1.371535037 1.467234123</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="-0.58043199" y3="-2.16983427" z3="3.22044211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41673037" y3="-1.69368032" z3="2.23495745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.48881803" y3="-3.26317757" z3="3.08705763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.24253645" y3="-1.84462987" z3="3.88367314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.93408519" y3="-1.78188211" z3="3.80999089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08341155" y3="-2.28835848" z3="4.778992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74763372" y3="-2.15080243" z3="3.15673938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09375322" y3="-0.27309542" z3="4.00688537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.08804529" y3="0.22524827" z3="3.01553357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.21149042" y3="0.11252805" z3="4.55332915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.3580527" y3="0.11184677" z3="4.78373581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.24907083" y3="-0.28411598" z3="4.26382835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.4501734" y3="1.21202038" z3="4.83582595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3647717" y3="-0.47628364" z3="6.20233231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32279733" y3="-0.42837982" z3="8.49792471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12432917" y3="-1.17053906" z3="8.66951582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39427539" y3="0.32007662" z3="9.31925635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96215088" y3="-1.13884803" z3="8.6379491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86719713" y3="-1.56509664" z3="9.6589891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.14751758" y3="-0.39248605" z3="8.53787693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74362657" y3="-2.24421297" z3="7.60726285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81971572" y3="-1.79764775" z3="6.599908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57529724" y3="-2.97101727" z3="7.66915016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59471931" y3="-2.96979441" z3="7.74056507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66946876" y3="-3.43601373" z3="8.74280683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41720678" y3="-2.22982598" z3="7.68865594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80797109" y3="-4.03682954" z3="6.66791403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.76362493" y3="-3.59271064" z3="5.65735826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78612061" y3="-4.5406571" z3="6.77599377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02043287" y3="-4.81031113" z3="6.71882632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07880505" y3="-1.48361408" z3="6.42066203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58143858" y3="0.19642497" z3="7.1581244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88622155" y3="0.97084972" z3="6.80871358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30597347" y3="2.63350303" z3="7.3403009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.1717053" y3="3.20661052" z3="7.73086425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68459628" y3="1.89465525" z3="6.6071472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63282351" y3="3.31857714" z3="6.79521937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55315309" y3="1.92642808" z3="8.46625302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.23606278" y3="2.67332071" z3="9.22273612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24400667" y3="1.23756853" z3="8.99058616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32951755" y3="1.12261952" z3="7.99167962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.61563837" y3="0.4414391" z3="7.17031491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96366842" y3="0.48184173" z3="8.81116336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19611439" y3="2.02549276" z3="7.53714131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27027104" y3="2.7453642" z3="6.54829018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44267813" y3="2.24788518" z3="8.33541553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.5804,-2.1698,3.2204;-.4167,-1.6937,2.235;-.4888,-3.2632,3.0871;.2425,-1.8446,3.8837;-1.9341,-1.7819,3.81;-2.0834,-2.2884,4.779;-2.7476,-2.1508,3.1567;-2.0938,-.2731,4.0069;-2.088,.2252,3.0155;-1.2115,.1125,4.5533;-3.3581,.1118,4.7837;-4.2491,-.2841,4.2638;-3.4502,1.212,4.8358;-3.3648,-.4763,6.2023;-2.3228,-.4284,8.4979;-3.1243,-1.1705,8.6695;-2.3943,.3201,9.3193;-.9622,-1.1388,8.6379;-.8672,-1.5651,9.659;-.1475,-.3925,8.5379;-.7436,-2.2442,7.6073;-.8197,-1.7976,6.5999;-1.5753,-2.971,7.6692;.5947,-2.9698,7.7406;.6695,-3.436,8.7428;1.4172,-2.2298,7.6887;.808,-4.0368,6.6679;.7636,-3.5927,5.6574;1.7861,-4.5407,6.776;.0204,-4.8103,6.7188;-4.0788,-1.4836,6.4207;-2.5814,.1964,7.1581;-1.8862,.9708,6.8087;-7.306,2.6335,7.3403;-8.1717,3.2066,7.7309;-7.6846,1.8947,6.6071;-6.6328,3.3186,6.7952;-6.5532,1.9264,8.4663;-6.2361,2.6733,9.2227;-7.244,1.2376,8.9906;-5.3295,1.1226,7.9917;-5.6156,.4414,7.1703;-4.9637,.4818,8.8112;-4.1961,2.0255,7.5371;-4.2703,2.7454,6.5483;-3.4427,2.2479,8.3354;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723982585286</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">0.003522759232 0.000579629292 0.032653198425 0.008511808243</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">-0.000705195 -0.000404137 0.000129988 0.000209706 0.000292357 0.000362636 0.000427348 0.000664744 0.000999553 0.001450479 0.002035930 0.002367296 0.003000271 0.003185318 0.003479778 0.003794272 0.004676233 0.005075936 0.006517434 0.007200083 0.009600703 0.010824069 0.012080668 0.015772610 0.017571278 0.018807778 0.020703128 0.024666799 0.026344845 0.027660969 0.028946286 0.032142937 0.032797387 0.034124230 0.035134211 0.038913587 0.041526412 0.046185360 0.047431159 0.049215061 0.050020478 0.050271092 0.050930954 0.051199143 0.052328007 0.054126234 0.055922331 0.059699237 0.063260236 0.065512648 0.069949659 0.070482172 0.072830219 0.074730409 0.075553826 0.077834101 0.079203512 0.081136683 0.082121153 0.085837356 0.089779499 0.097896934 0.101427725 0.105024354 0.110270873 0.112867809 0.113646289 0.113797377 0.122764508 0.129240632 0.133986397 0.136577697 0.138405692 0.141258291 0.153274224 0.154486604 0.156710670 0.159704406 0.161373352 0.173955289 0.178174932 0.183184367 0.194886189 0.202259832 0.211821909 0.216914611 0.220724615 0.238276621 0.249531379 0.255473287 0.292973008 0.311557259 0.334038537 0.378326806 0.418329062 0.469595460 0.498856918 0.523245249 0.566159021 0.584716057 0.615892416 0.624470369 0.679427867 0.727740810 0.741556358 0.756160551 0.761725472 0.765600709 0.769740110 0.775800590 0.776967786 0.782713543 0.784016662 0.803799737 0.808086911 0.815094878 0.819912467 0.836097316 0.843775873 0.844618630 0.858803274 0.864818391 0.895043779 0.898841004 0.901240363 0.908008589 0.910614310 0.914496052 0.926999621 0.975688551 1.371539787 1.467243772</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="-0.58027868" y3="-2.16809298" z3="3.21908232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41682369" y3="-1.69095343" z3="2.23402391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.48872011" y3="-3.26132118" z3="3.08462015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.24273048" y3="-1.84347905" z3="3.88255751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.93380153" y3="-1.78116428" z3="3.80932435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08333864" y3="-2.29027634" z3="4.77698897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74736342" y3="-2.14846478" z3="3.15510442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09359461" y3="-0.27271953" z3="4.00984957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.08648748" y3="0.22823281" z3="3.01977714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.21218641" y3="0.1120424" z3="4.55852689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.35953961" y3="0.11009953" z3="4.78514118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.24914757" y3="-0.28677582" z3="4.26346795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45357789" y3="1.20998761" z3="4.84091713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36616291" y3="-0.47819892" z3="6.20243256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33138066" y3="-0.42099121" z3="8.50089356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13043895" y3="-1.16528338" z3="8.67477352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40100941" y3="0.32628055" z3="9.32322365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96881746" y3="-1.12879017" z3="8.63353564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86905099" y3="-1.55482799" z3="9.65416864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.15594506" y3="-0.38082007" z3="8.53027197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.75099013" y3="-2.23475011" z3="7.60299474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82504863" y3="-1.78935948" z3="6.59486372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58329475" y3="-2.9608895" z3="7.66445045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58669415" y3="-2.96128932" z3="7.73911625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65918657" y3="-3.42583233" z3="8.7423045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.40987533" y3="-2.22208931" z3="7.68750571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80137305" y3="-4.03069504" z3="6.66904625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.75919553" y3="-3.58894747" z3="5.657341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77923983" y3="-4.53451986" z3="6.78020245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.01366111" y3="-4.80401577" z3="6.72026604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06813611" y3="-1.49220547" z3="6.4199985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59783829" y3="0.208283" z3="7.16425159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89679217" y3="0.97628811" z3="6.81179741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28934129" y3="2.63103043" z3="7.33759046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.1390521" y3="3.22201549" z3="7.72512274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.68506692" y3="1.89629619" z3="6.61423731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.60837221" y3="3.29580805" z3="6.78437847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54198499" y3="1.92127869" z3="8.46573206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.21641311" y3="2.66794356" z3="9.21831579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23830768" y3="1.24107498" z3="8.99417011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32648665" y3="1.1052827" z3="7.9922906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.62052258" y3="0.42696329" z3="7.17165723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96867211" y3="0.46195598" z3="8.8133462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18200108" y3="1.99546876" z3="7.53589777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25536994" y3="2.71923133" z3="6.54675892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44456904" y3="2.23164558" z3="8.34557093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.5803,-2.1681,3.2191;-.4168,-1.691,2.234;-.4887,-3.2613,3.0846;.2427,-1.8435,3.8826;-1.9338,-1.7812,3.8093;-2.0833,-2.2903,4.777;-2.7474,-2.1485,3.1551;-2.0936,-.2727,4.0098;-2.0865,.2282,3.0198;-1.2122,.112,4.5585;-3.3595,.1101,4.7851;-4.2491,-.2868,4.2635;-3.4536,1.21,4.8409;-3.3662,-.4782,6.2024;-2.3314,-.421,8.5009;-3.1304,-1.1653,8.6748;-2.401,.3263,9.3232;-.9688,-1.1288,8.6335;-.8691,-1.5548,9.6542;-.1559,-.3808,8.5303;-.751,-2.2348,7.603;-.825,-1.7894,6.5949;-1.5833,-2.9609,7.6645;.5867,-2.9613,7.7391;.6592,-3.4258,8.7423;1.4099,-2.2221,7.6875;.8014,-4.0307,6.669;.7592,-3.5889,5.6573;1.7792,-4.5345,6.7802;.0137,-4.804,6.7203;-4.0681,-1.4922,6.42;-2.5978,.2083,7.1643;-1.8968,.9763,6.8118;-7.2893,2.631,7.3376;-8.1391,3.222,7.7251;-7.6851,1.8963,6.6142;-6.6084,3.2958,6.7844;-6.542,1.9213,8.4657;-6.2164,2.6679,9.2183;-7.2383,1.2411,8.9942;-5.3265,1.1053,7.9923;-5.6205,.427,7.1717;-4.9687,.462,8.8133;-4.182,1.9955,7.5359;-4.2554,2.7192,6.5468;-3.4446,2.2316,8.3456;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724100798281</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">0.001876817721 0.000281563717 0.030806157585 0.008513176725</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">-0.001328150 -0.000358533 0.000126687 0.000184441 0.000299848 0.000360622 0.000420151 0.000651406 0.000992850 0.001409314 0.002034255 0.002331408 0.003007180 0.003195544 0.003478911 0.003790492 0.004675585 0.006028816 0.006713626 0.007449429 0.009602678 0.010848654 0.012080717 0.015795141 0.017596590 0.018814413 0.020726856 0.024664832 0.026345840 0.027662051 0.028946778 0.032141900 0.032811869 0.034174073 0.035217415 0.038913614 0.041527276 0.046185496 0.047431369 0.049215094 0.050020583 0.050271552 0.050930875 0.051199006 0.052329466 0.054128649 0.055922188 0.059708226 0.063260397 0.065514538 0.069950486 0.070482515 0.072830374 0.074732072 0.075556212 0.077834506 0.079203352 0.081142250 0.082132075 0.085839896 0.089802402 0.097898775 0.101427980 0.105028176 0.110272167 0.112867824 0.113666916 0.113799212 0.122766863 0.129240801 0.133986420 0.136611755 0.138408392 0.141259789 0.153298817 0.154490174 0.156876025 0.159705186 0.161374797 0.174175652 0.178195678 0.183185390 0.194889456 0.202385882 0.211825261 0.216915509 0.220770719 0.238287465 0.249674718 0.255475885 0.292974784 0.311557972 0.334043853 0.378864048 0.418360859 0.469597028 0.500383944 0.523302641 0.566159452 0.584717279 0.616029634 0.624471017 0.679429199 0.728046431 0.741556468 0.756160680 0.761725567 0.765600873 0.769740490 0.775801329 0.776968172 0.782933866 0.784019961 0.803799808 0.808090740 0.815105068 0.819936428 0.836098351 0.843779273 0.844769364 0.858806406 0.864820382 0.895058940 0.898852611 0.901241106 0.908009550 0.910616572 0.914500120 0.927000054 0.975758329 1.371693423 1.467268620</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="-0.577185" y3="-2.16558496" z3="3.22096522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41507315" y3="-1.69156181" z3="2.23397582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.48340937" y3="-3.25919868" z3="3.0902734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.24538293" y3="-1.83683359" z3="3.88296698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9311274" y3="-1.77905403" z3="3.81060583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.0792956" y3="-2.28477676" z3="4.78036333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74436943" y3="-2.150211" z3="3.1581097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09306622" y3="-0.27016685" z3="4.00592785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.08768719" y3="0.22733722" z3="3.01391551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.21169276" y3="0.11756787" z3="4.55248888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.35837903" y3="0.11350795" z3="4.7816471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.24871441" y3="-0.2823267" z3="4.26032759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45093632" y3="1.21357831" z3="4.83540941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36596034" y3="-0.47570403" z3="6.19946739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32743595" y3="-0.42841811" z3="8.49641517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12949863" y3="-1.17027899" z3="8.66758487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3978497" y3="0.31910373" z3="9.31874705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96700094" y3="-1.14003039" z3="8.63534171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87278384" y3="-1.56668242" z3="9.65634458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.15177324" y3="-0.39399106" z3="8.53588179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74715383" y3="-2.24575353" z3="7.60503078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82028913" y3="-1.79959374" z3="6.59724334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57918717" y3="-2.97231054" z3="7.66506299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59080853" y3="-2.97169837" z3="7.74220695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.6614066" y3="-3.43992474" z3="8.74378123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41334208" y3="-2.23154214" z3="7.69539555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80962129" y3="-4.03670162" z3="6.6685472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.76943996" y3="-3.59090764" z3="5.65856605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78788514" y3="-4.53973508" z3="6.78007184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02285087" y3="-4.81124766" z3="6.71455503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07705086" y3="-1.48463343" z3="6.41641117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58710875" y3="0.19932927" z3="7.15802827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88912544" y3="0.97183515" z3="6.80884359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30837075" y3="2.62537851" z3="7.33959349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.15149695" y3="3.22375922" z3="7.727319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.71587307" y3="1.88073823" z3="6.63545793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63563886" y3="3.28019655" z3="6.76724733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54589741" y3="1.93298729" z3="8.46925539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.21831655" y3="2.68920228" z3="9.20947813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23233161" y3="1.25547388" z3="9.01088322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32867119" y3="1.12053925" z3="7.99554272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.61983224" y3="0.43842466" z3="7.17713964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96426669" y3="0.48133477" z3="8.81691312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1922093" y3="2.01737721" z3="7.53603064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26804149" y3="2.73787973" z3="6.54700944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44060638" y3="2.24377302" z3="8.33551503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.5772,-2.1656,3.221;-.4151,-1.6916,2.234;-.4834,-3.2592,3.0903;.2454,-1.8368,3.883;-1.9311,-1.7791,3.8106;-2.0793,-2.2848,4.7804;-2.7444,-2.1502,3.1581;-2.0931,-.2702,4.0059;-2.0877,.2273,3.0139;-1.2117,.1176,4.5525;-3.3584,.1135,4.7816;-4.2487,-.2823,4.2603;-3.4509,1.2136,4.8354;-3.366,-.4757,6.1995;-2.3274,-.4284,8.4964;-3.1295,-1.1703,8.6676;-2.3978,.3191,9.3187;-.967,-1.14,8.6353;-.8728,-1.5667,9.6563;-.1518,-.394,8.5359;-.7472,-2.2458,7.605;-.8203,-1.7996,6.5972;-1.5792,-2.9723,7.6651;.5908,-2.9717,7.7422;.6614,-3.4399,8.7438;1.4133,-2.2315,7.6954;.8096,-4.0367,6.6685;.7694,-3.5909,5.6586;1.7879,-4.5397,6.7801;.0229,-4.8112,6.7146;-4.0771,-1.4846,6.4164;-2.5871,.1993,7.158;-1.8891,.9718,6.8088;-7.3084,2.6254,7.3396;-8.1515,3.2238,7.7273;-7.7159,1.8807,6.6355;-6.6356,3.2802,6.7672;-6.5459,1.933,8.4693;-6.2183,2.6892,9.2095;-7.2323,1.2555,9.0109;-5.3287,1.1205,7.9955;-5.6198,.4384,7.1771;-4.9643,.4813,8.8169;-4.1922,2.0174,7.536;-4.268,2.7379,6.547;-3.4406,2.2438,8.3355;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724009901750</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">0.003163383712 0.000526137491 0.027034050779 0.008513237515</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">-0.002267371 -0.000339246 0.000099659 0.000158537 0.000244475 0.000332065 0.000400938 0.000659340 0.000984715 0.001426724 0.002029318 0.002181574 0.003008863 0.003186796 0.003478963 0.003832194 0.004682132 0.005954317 0.006669280 0.007392087 0.009604785 0.010842040 0.012104134 0.015794833 0.017599507 0.018813807 0.020722118 0.024664411 0.026346597 0.027662438 0.028946664 0.032141208 0.032814631 0.034188176 0.035219624 0.038913792 0.041526643 0.046185267 0.047470279 0.049214941 0.050021418 0.050272216 0.050930878 0.051200634 0.052333503 0.054130602 0.055924126 0.059748263 0.063261200 0.065515930 0.069950595 0.070507530 0.072830307 0.074732625 0.075559265 0.077846021 0.079203631 0.081151640 0.082146090 0.085839041 0.089796889 0.097900389 0.101427994 0.105029183 0.110272116 0.112867755 0.113665523 0.113798899 0.122767379 0.129240961 0.133986420 0.136635056 0.138409967 0.141258633 0.153299406 0.154490402 0.156968050 0.159705417 0.161375313 0.174221754 0.178192278 0.183186231 0.194890188 0.202858649 0.211922156 0.216927864 0.220768357 0.238335994 0.250412827 0.255476729 0.293003083 0.311577517 0.334042749 0.379786583 0.418389971 0.469596846 0.501001492 0.523318565 0.566160306 0.584717123 0.616291884 0.624472133 0.679429025 0.728337680 0.741557618 0.756164025 0.761725561 0.765601227 0.769740853 0.775803236 0.776969732 0.783945373 0.784281140 0.803800231 0.808092434 0.815111795 0.820009233 0.836098309 0.843779156 0.844770448 0.858806161 0.864820105 0.895060144 0.898880858 0.901241649 0.908010785 0.910671255 0.914500548 0.927000497 0.975754410 1.371699016 1.467267349</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="-0.57695322" y3="-2.1638471" z3="3.21828117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41635034" y3="-1.685851" z3="2.23310435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.48162279" y3="-3.25674518" z3="3.08336175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.24563598" y3="-1.83639787" z3="3.88088051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.93118337" y3="-1.78189185" z3="3.8102013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.07784183" y3="-2.29172155" z3="4.777926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74412121" y3="-2.15199139" z3="3.15680859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09614763" y3="-0.27411578" z3="4.01124245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09109065" y3="0.2271178" z3="3.02133661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.21592014" y3="0.11356817" z3="4.55971955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.36320056" y3="0.10410761" z3="4.78693535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.25153677" y3="-0.29585302" z3="4.26535584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46098986" y3="1.20364777" z3="4.84269512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36760574" y3="-0.48434154" z3="6.20428659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33213238" y3="-0.42494491" z3="8.50235736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.13043872" y3="-1.16976737" z3="8.67718914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40177458" y3="0.3226477" z3="9.32439546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96885609" y3="-1.13161788" z3="8.63474253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86862341" y3="-1.55762586" z3="9.65533362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1567209" y3="-0.38289989" z3="8.53154724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74989076" y3="-2.23720345" z3="7.60399968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82508733" y3="-1.79168027" z3="6.5960274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58111164" y3="-2.96455152" z3="7.66564976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58898533" y3="-2.9618463" z3="7.7389436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66244634" y3="-3.427993" z3="8.74131484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41099662" y3="-2.22128116" z3="7.68843833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80526813" y3="-4.0290105" z3="6.66694895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.76189102" y3="-3.58552154" z3="5.65605369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78413235" y3="-4.53120205" z3="6.77681637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.01903198" y3="-4.80390184" z3="6.71701603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0670075" y3="-1.49985322" z3="6.42217541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60000584" y3="0.20348111" z3="7.16558217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89996449" y3="0.97234644" z3="6.81250741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29060786" y3="2.63806081" z3="7.33791883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.13473065" y3="3.23672802" z3="7.72813211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.69659708" y3="1.90216582" z3="6.62109426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.60860481" y3="3.29627896" z3="6.77710226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54094506" y3="1.92841783" z3="8.46475581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.20819462" y3="2.67551041" z3="9.21288475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.2376094" y3="1.25386802" z3="8.99864828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33108522" y3="1.10643584" z3="7.98842719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.62898551" y3="0.43280921" z3="7.16552357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97613605" y3="0.45873217" z3="8.80714083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18317845" y3="1.99338384" z3="7.53465247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2523917" y3="2.71761196" z3="6.54577342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44711242" y3="2.22719379" z3="8.34666031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.577,-2.1638,3.2183;-.4164,-1.6859,2.2331;-.4816,-3.2567,3.0834;.2456,-1.8364,3.8809;-1.9312,-1.7819,3.8102;-2.0778,-2.2917,4.7779;-2.7441,-2.152,3.1568;-2.0961,-.2741,4.0112;-2.0911,.2271,3.0213;-1.2159,.1136,4.5597;-3.3632,.1041,4.7869;-4.2515,-.2959,4.2654;-3.461,1.2036,4.8427;-3.3676,-.4843,6.2043;-2.3321,-.4249,8.5024;-3.1304,-1.1698,8.6772;-2.4018,.3226,9.3244;-.9689,-1.1316,8.6347;-.8686,-1.5576,9.6553;-.1567,-.3829,8.5315;-.7499,-2.2372,7.604;-.8251,-1.7917,6.596;-1.5811,-2.9646,7.6656;.589,-2.9618,7.7389;.6624,-3.428,8.7413;1.411,-2.2213,7.6884;.8053,-4.029,6.6669;.7619,-3.5855,5.6561;1.7841,-4.5312,6.7768;.019,-4.8039,6.717;-4.067,-1.4999,6.4222;-2.6,.2035,7.1656;-1.9,.9723,6.8125;-7.2906,2.6381,7.3379;-8.1347,3.2367,7.7281;-7.6966,1.9022,6.6211;-6.6086,3.2963,6.7771;-6.5409,1.9284,8.4648;-6.2082,2.6755,9.2129;-7.2376,1.2539,8.9986;-5.3311,1.1064,7.9884;-5.629,.4328,7.1655;-4.9761,.4587,8.8071;-4.1832,1.9934,7.5347;-4.2524,2.7176,6.5458;-3.4471,2.2272,8.3467;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724090536841</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">0.000878273092 0.000161219969 0.029995249092 0.008512211602</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">-0.001838292 -0.000261268 0.000107304 0.000165800 0.000252738 0.000339946 0.000404669 0.000668715 0.000997221 0.001363357 0.001824033 0.002039328 0.002978745 0.003186281 0.003480090 0.003717041 0.004679031 0.005783126 0.006638922 0.007341142 0.009602262 0.010846403 0.012102335 0.015793842 0.017594502 0.018814039 0.020725149 0.024665026 0.026346181 0.027662588 0.028946087 0.032144910 0.032819229 0.034180121 0.035221329 0.038913772 0.041527177 0.046186677 0.047474318 0.049214638 0.050021198 0.050272485 0.050930933 0.051200651 0.052334419 0.054129115 0.055922310 0.059734110 0.063260390 0.065516241 0.069950934 0.070505360 0.072829495 0.074733026 0.075560642 0.077833139 0.079202842 0.081146074 0.082141490 0.085840337 0.089800875 0.097901200 0.101428095 0.105028879 0.110272226 0.112867631 0.113665949 0.113798676 0.122767477 0.129239945 0.133985939 0.136634589 0.138408685 0.141259387 0.153300548 0.154491319 0.156967314 0.159705133 0.161374216 0.174212005 0.178192134 0.183186078 0.194890454 0.202860831 0.211928483 0.216928862 0.220762837 0.238343158 0.250441744 0.255477564 0.293000905 0.311576982 0.334043552 0.379768100 0.418387908 0.469596432 0.500970174 0.523318341 0.566160141 0.584714677 0.616266818 0.624472310 0.679420702 0.728328393 0.741554879 0.756162822 0.761725473 0.765600793 0.769740874 0.775795668 0.776951711 0.783947351 0.784300508 0.803798748 0.808092652 0.815110215 0.819991510 0.836097022 0.843772450 0.844762181 0.858803121 0.864814951 0.895060043 0.898878900 0.901233629 0.908007746 0.910671603 0.914494525 0.926994091 0.975726156 1.371699173 1.467238513</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="-0.58083649" y3="-2.16715342" z3="3.21736733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41964112" y3="-1.68649543" z3="2.23359671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.48727658" y3="-3.25981802" z3="3.07924581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.24236674" y3="-1.84297021" z3="3.88079623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.93442512" y3="-1.78497362" z3="3.81061186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08138872" y3="-2.29667595" z3="4.77731894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74799727" y3="-2.15289192" z3="3.15678155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09806488" y3="-0.2773703" z3="4.01462306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09356883" y3="0.22570495" z3="3.02569818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.21717195" y3="0.10895251" z3="4.56308834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.36434897" y3="0.10009121" z3="4.79210095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.25298907" y3="-0.30134103" z3="4.27204803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46351136" y3="1.19947104" z3="4.84829212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36458638" y3="-0.48778404" z3="6.2092496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33066539" y3="-0.41955753" z3="8.50731007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12700125" y3="-1.16557229" z3="8.68586525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39823167" y3="0.32867214" z3="9.3287843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96599025" y3="-1.1243274" z3="8.63437703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86106349" y3="-1.54899691" z3="9.65505219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1552202" y3="-0.3747032" z3="8.52691346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74991585" y3="-2.23116571" z3="7.60425106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82898797" y3="-1.78740173" z3="6.59575279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58031504" y3="-2.95907525" z3="7.66989838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59001008" y3="-2.95455881" z3="7.73537501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66831879" y3="-3.41733406" z3="8.73897345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41146654" y3="-2.2137784" z3="7.67855643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80161336" y3="-4.0252932" z3="6.66598278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.75299567" y3="-3.58538624" z3="5.65372744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78128661" y3="-4.52656818" z3="6.77279721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.01601071" y3="-4.80042888" z3="6.72265264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05408696" y3="-1.50909444" z3="6.42773764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60472748" y3="0.20845999" z3="7.17150144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90623854" y3="0.97818699" z3="6.81655664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.27815811" y3="2.65148769" z3="7.33664053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.12765983" y3="3.24010121" z3="7.72910102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67324706" y3="1.93216107" z3="6.59723216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.58940647" y3="3.32281884" z3="6.7997212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54364825" y3="1.917118" z3="8.45811158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.21279776" y3="2.64887437" z3="9.22232282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24995209" y3="1.23798291" z3="8.97384397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33500133" y3="1.09517116" z3="7.97953267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.63313499" y3="0.42985531" z3="7.14998904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98634762" y3="0.43917999" z3="8.7944949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18099343" y3="1.98075854" z3="7.53629345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.24377679" y3="2.70956468" z3="6.54938103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45566276" y3="2.21655977" z3="8.35833995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.5808,-2.1672,3.2174;-.4196,-1.6865,2.2336;-.4873,-3.2598,3.0792;.2424,-1.843,3.8808;-1.9344,-1.785,3.8106;-2.0814,-2.2967,4.7773;-2.748,-2.1529,3.1568;-2.0981,-.2774,4.0146;-2.0936,.2257,3.0257;-1.2172,.109,4.5631;-3.3643,.1001,4.7921;-4.253,-.3013,4.272;-3.4635,1.1995,4.8483;-3.3646,-.4878,6.2092;-2.3307,-.4196,8.5073;-3.127,-1.1656,8.6859;-2.3982,.3287,9.3288;-.966,-1.1243,8.6344;-.8611,-1.549,9.6551;-.1552,-.3747,8.5269;-.7499,-2.2312,7.6043;-.829,-1.7874,6.5958;-1.5803,-2.9591,7.6699;.59,-2.9546,7.7354;.6683,-3.4173,8.739;1.4115,-2.2138,7.6786;.8016,-4.0253,6.666;.753,-3.5854,5.6537;1.7813,-4.5266,6.7728;.016,-4.8004,6.7227;-4.0541,-1.5091,6.4277;-2.6047,.2085,7.1715;-1.9062,.9782,6.8166;-7.2782,2.6515,7.3366;-8.1277,3.2401,7.7291;-7.6732,1.9322,6.5972;-6.5894,3.3228,6.7997;-6.5436,1.9171,8.4581;-6.2128,2.6489,9.2223;-7.25,1.238,8.9738;-5.335,1.0952,7.9795;-5.6331,.4299,7.15;-4.9863,.4392,8.7945;-4.181,1.9808,7.5363;-4.2438,2.7096,6.5494;-3.4557,2.2166,8.3583;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724124942184</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">0.001354006695 0.000238203202 0.028981377529 0.008512509972</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">-0.001416301 -0.000228975 0.000131635 0.000243124 0.000267684 0.000333201 0.000405010 0.000668662 0.000994776 0.001375263 0.001829737 0.002038985 0.002978983 0.003186313 0.003480485 0.003716150 0.004681119 0.005788154 0.006639161 0.007341825 0.009604222 0.010846597 0.012102171 0.015793934 0.017595028 0.018814516 0.020729577 0.024665422 0.026346293 0.027662588 0.028946298 0.032149486 0.032819330 0.034180864 0.035222089 0.038913774 0.041527173 0.046187044 0.047474178 0.049214997 0.050021329 0.050272505 0.050930943 0.051200562 0.052334478 0.054129187 0.055922334 0.059736420 0.063260590 0.065516422 0.069951330 0.070510655 0.072831451 0.074735638 0.075560785 0.077840846 0.079203489 0.081150286 0.082142984 0.085840772 0.089802903 0.097905950 0.101428215 0.105029166 0.110272821 0.112867763 0.113667469 0.113799564 0.122768232 0.129240466 0.133990136 0.136635987 0.138409388 0.141268374 0.153301018 0.154491344 0.156967874 0.159705095 0.161374175 0.174235412 0.178192247 0.183186272 0.194890475 0.202858700 0.211933275 0.216930398 0.220763159 0.238344810 0.250430544 0.255478897 0.293001758 0.311577484 0.334045820 0.379803107 0.418391370 0.469597651 0.500993361 0.523318757 0.566160795 0.584715428 0.616303426 0.624472400 0.679428565 0.728337225 0.741557273 0.756165973 0.761725491 0.765600909 0.769740979 0.775795956 0.776952834 0.783976438 0.784403565 0.803799241 0.808093181 0.815125889 0.820003711 0.836097765 0.843794205 0.844779603 0.858807102 0.864818470 0.895062580 0.898893985 0.901241269 0.908018505 0.910670269 0.914500010 0.926997981 0.975822001 1.371703192 1.467275700</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="-0.58096992" y3="-2.16801508" z3="3.22164064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41963798" y3="-1.68796174" z3="2.23755638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.48606007" y3="-3.26065254" z3="3.08442369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.24142476" y3="-1.84233117" z3="3.88530049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.93520598" y3="-1.78624191" z3="3.81366429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.08114689" y3="-2.29416188" z3="4.78255747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.74815395" y3="-2.15806607" z3="3.1612888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.10074982" y3="-0.27812729" z3="4.01172346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.09940677" y3="0.22059269" z3="3.02043535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.2190808" y3="0.11149193" z3="4.55642493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.36505957" y3="0.10091482" z3="4.79143807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.25511543" y3="-0.30129997" z3="4.27452007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46331135" y3="1.20058305" z3="4.84329791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36361251" y3="-0.48492322" z3="6.21043304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32083253" y3="-0.42421508" z3="8.50432853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12083997" y3="-1.16655208" z3="8.68223615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38740557" y3="0.32578833" z3="9.32453063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95903726" y3="-1.13422394" z3="8.63715879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85901352" y3="-1.55914108" z3="9.65823981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.14525627" y3="-0.38745483" z3="8.53230835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74348426" y3="-2.24131061" z3="7.60727854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82438995" y3="-1.79709696" z3="6.59915392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57351769" y3="-2.96965666" z3="7.67394291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59719308" y3="-2.963719" z3="7.73622253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67701975" y3="-3.42865951" z3="8.73868648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41768628" y3="-2.22183956" z3="7.68034604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80947213" y3="-4.03155242" z3="6.6640831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.75960327" y3="-3.5890061" z3="5.65307382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78986489" y3="-4.53190952" z3="6.76888892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.02488491" y3="-4.80777643" z3="6.71916515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06477939" y3="-1.49915684" z3="6.43194116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58863678" y3="0.19960581" z3="7.16571421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8950687" y3="0.97415621" z3="6.81224012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29204203" y3="2.65697776" z3="7.33966215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.15019861" y3="3.23039979" z3="7.73440998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.67362259" y3="1.94274344" z3="6.58873564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.60961197" y3="3.34338556" z3="6.81474272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55657553" y3="1.91770678" z3="8.4568231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.23821899" y3="2.64464959" z3="9.23158822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.25900522" y3="1.2253237" z3="8.96091718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33740479" y3="1.11124178" z3="7.97689258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.62585829" y3="0.44348811" z3="7.14583341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98134628" y3="0.45753064" z3="8.79004131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19415095" y3="2.00973992" z3="7.53663017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25821293" y3="2.73510496" z3="6.54988898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45509677" y3="2.23408283" z3="8.34747906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.581,-2.168,3.2216;-.4196,-1.688,2.2376;-.4861,-3.2607,3.0844;.2414,-1.8423,3.8853;-1.9352,-1.7862,3.8137;-2.0811,-2.2942,4.7826;-2.7482,-2.1581,3.1613;-2.1007,-.2781,4.0117;-2.0994,.2206,3.0204;-1.2191,.1115,4.5564;-3.3651,.1009,4.7914;-4.2551,-.3013,4.2745;-3.4633,1.2006,4.8433;-3.3636,-.4849,6.2104;-2.3208,-.4242,8.5043;-3.1208,-1.1666,8.6822;-2.3874,.3258,9.3245;-.959,-1.1342,8.6372;-.859,-1.5591,9.6582;-.1453,-.3875,8.5323;-.7435,-2.2413,7.6073;-.8244,-1.7971,6.5992;-1.5735,-2.9697,7.6739;.5972,-2.9637,7.7362;.677,-3.4287,8.7387;1.4177,-2.2218,7.6803;.8095,-4.0316,6.6641;.7596,-3.589,5.6531;1.7899,-4.5319,6.7689;.0249,-4.8078,6.7192;-4.0648,-1.4992,6.4319;-2.5886,.1996,7.1657;-1.8951,.9742,6.8122;-7.292,2.657,7.3397;-8.1502,3.2304,7.7344;-7.6736,1.9427,6.5887;-6.6096,3.3434,6.8147;-6.5566,1.9177,8.4568;-6.2382,2.6446,9.2316;-7.259,1.2253,8.9609;-5.3374,1.1112,7.9769;-5.6259,.4435,7.1458;-4.9813,.4575,8.79;-4.1942,2.0097,7.5366;-4.2582,2.7351,6.5499;-3.4551,2.2341,8.3475;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724003206150</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">0.001617162624 0.000293283902 0.030986536716 0.008512108791</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">-0.000711193 0.000079998 0.000150704 0.000240887 0.000285876 0.000325403 0.000400422 0.000667575 0.001013847 0.001369567 0.001853402 0.002041773 0.002979756 0.003186591 0.003480456 0.003715081 0.004679313 0.005787933 0.006640775 0.007355855 0.009603411 0.010847079 0.012102198 0.015796916 0.017599799 0.018816297 0.020734170 0.024665369 0.026346259 0.027662627 0.028946201 0.032151779 0.032823954 0.034180640 0.035228836 0.038913760 0.041527289 0.046187364 0.047474579 0.049214739 0.050021273 0.050272402 0.050930950 0.051200565 0.052333951 0.054129126 0.055922580 0.059736591 0.063260809 0.065516129 0.069951044 0.070508880 0.072830776 0.074734061 0.075561141 0.077839173 0.079203439 0.081154464 0.082148467 0.085844775 0.089816994 0.097905087 0.101429571 0.105030991 0.110272807 0.112867736 0.113668158 0.113799577 0.122768491 0.129240292 0.133989826 0.136638896 0.138409073 0.141272323 0.153304534 0.154493525 0.156988824 0.159704975 0.161374300 0.174284137 0.178199479 0.183186587 0.194892427 0.202863526 0.211932796 0.216929954 0.220797576 0.238357704 0.250418899 0.255479134 0.293002866 0.311577566 0.334045652 0.379888654 0.418401548 0.469597588 0.501301067 0.523334192 0.566161998 0.584718969 0.616340621 0.624472356 0.679432530 0.728453593 0.741558311 0.756167151 0.761725517 0.765601095 0.769741107 0.775797623 0.776957534 0.783984744 0.784454861 0.803800068 0.808093123 0.815125779 0.820014468 0.836097902 0.843806542 0.844827230 0.858807903 0.864818994 0.895061874 0.898909603 0.901249228 0.908027322 0.910672710 0.914499883 0.926999339 0.975843415 1.371755614 1.467309658</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="-0.58878175" y3="-2.17658881" z3="3.22042878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42312247" y3="-1.70216256" z3="2.23430927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.50259415" y3="-3.27063403" z3="3.08809171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.23588881" y3="-1.85460922" z3="3.88315889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.94021193" y3="-1.78204838" z3="3.81055152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.09197527" y3="-2.2884792" z3="4.77920756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.75586984" y3="-2.14666745" z3="3.15740198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09270159" y3="-0.27252401" z3="4.008566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0864554" y3="0.22665871" z3="3.0176444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.20801328" y3="0.10927871" z3="4.55406567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.35424739" y3="0.11715066" z3="4.78776873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.24769643" y3="-0.27524381" z3="4.26898463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44242648" y3="1.21750173" z3="4.8422243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35808731" y3="-0.47250582" z3="6.20501483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32083346" y3="-0.41707564" z3="8.50239589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.12061359" y3="-1.16007192" z3="8.6779315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38884088" y3="0.33138224" z3="9.32381755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95933378" y3="-1.12683731" z3="8.63490305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85840708" y3="-1.55078282" z3="9.65629581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.14547124" y3="-0.38051367" z3="8.52836841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74628471" y3="-2.23511079" z3="7.60595247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82461725" y3="-1.7915538" z3="6.59735435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57890566" y3="-2.96042631" z3="7.67236848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59138515" y3="-2.96230448" z3="7.73747751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66885761" y3="-3.4238938" z3="8.7416627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41492607" y3="-2.22397129" z3="7.67919086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.79907525" y3="-4.03499894" z3="6.66934079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.7511829" y3="-3.59609883" z3="5.65666267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77715624" y3="-4.5392963" z3="6.77613851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.01095375" y3="-4.80743077" z3="6.7274235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05970177" y3="-1.48757245" z3="6.42136909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.58665031" y3="0.20972788" z3="7.16486222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89205967" y3="0.98504564" z3="6.8146824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29183939" y3="2.63554307" z3="7.33632283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.16114625" y3="3.20113838" z3="7.72544709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66245985" y3="1.91175691" z3="6.58764259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.61373945" y3="3.32827606" z3="6.81120962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55222682" y3="1.90900559" z3="8.45877222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.23626376" y3="2.64258173" z3="9.22629728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.25086116" y3="1.21907644" z3="8.96825864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33053837" y3="1.1046199" z3="7.9849884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.61540763" y3="0.43183843" z3="7.15695986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97326491" y3="0.45614369" z3="8.80181064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19055353" y3="2.00620575" z3="7.54257029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25960255" y3="2.73413772" z3="6.5579378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45158825" y3="2.23278941" z3="8.35405495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.5888,-2.1766,3.2204;-.4231,-1.7022,2.2343;-.5026,-3.2706,3.0881;.2359,-1.8546,3.8832;-1.9402,-1.782,3.8106;-2.092,-2.2885,4.7792;-2.7559,-2.1467,3.1574;-2.0927,-.2725,4.0086;-2.0865,.2267,3.0176;-1.208,.1093,4.5541;-3.3542,.1172,4.7878;-4.2477,-.2752,4.269;-3.4424,1.2175,4.8422;-3.3581,-.4725,6.205;-2.3208,-.4171,8.5024;-3.1206,-1.1601,8.6779;-2.3888,.3314,9.3238;-.9593,-1.1268,8.6349;-.8584,-1.5508,9.6563;-.1455,-.3805,8.5284;-.7463,-2.2351,7.606;-.8246,-1.7916,6.5974;-1.5789,-2.9604,7.6724;.5914,-2.9623,7.7375;.6689,-3.4239,8.7417;1.4149,-2.224,7.6792;.7991,-4.035,6.6693;.7512,-3.5961,5.6567;1.7772,-4.5393,6.7761;.011,-4.8074,6.7274;-4.0597,-1.4876,6.4214;-2.5867,.2097,7.1649;-1.8921,.985,6.8147;-7.2918,2.6355,7.3363;-8.1611,3.2011,7.7254;-7.6625,1.9118,6.5876;-6.6137,3.3283,6.8112;-6.5522,1.909,8.4588;-6.2363,2.6426,9.2263;-7.2509,1.2191,8.9683;-5.3305,1.1046,7.985;-5.6154,.4318,7.157;-4.9733,.4561,8.8018;-4.1906,2.0062,7.5426;-4.2596,2.7341,6.5579;-3.4516,2.2328,8.3541;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724065359029</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">0.001771772203 0.000277036549 0.025811787660 0.008513461705</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">-0.000552232 -0.000171384 0.000134828 0.000243885 0.000269920 0.000337912 0.000409422 0.000686661 0.001071162 0.001415331 0.001850559 0.002042246 0.002983765 0.003188227 0.003492191 0.003715067 0.004677913 0.005902767 0.006668254 0.007472493 0.009603694 0.010846744 0.012104359 0.015802500 0.017606938 0.018819513 0.020754208 0.024665396 0.026346347 0.027662599 0.028946192 0.032151947 0.032823479 0.034189824 0.035241987 0.038913807 0.041527236 0.046187438 0.047477510 0.049213615 0.050021124 0.050272326 0.050930906 0.051200530 0.052334643 0.054129383 0.055921905 0.059743607 0.063261146 0.065516119 0.069951512 0.070508671 0.072830677 0.074732463 0.075560673 0.077838684 0.079202982 0.081159897 0.082156972 0.085844822 0.089821316 0.097913713 0.101429463 0.105032030 0.110272839 0.112867587 0.113674927 0.113800289 0.122768775 0.129240233 0.133990050 0.136649088 0.138409576 0.141271094 0.153308197 0.154493144 0.157018036 0.159704853 0.161374188 0.174380298 0.178211774 0.183186673 0.194892983 0.202870930 0.211942247 0.216931950 0.220800536 0.238356761 0.250420050 0.255479257 0.293003034 0.311577393 0.334046001 0.379973195 0.418408369 0.469597477 0.501699270 0.523356718 0.566161827 0.584719043 0.616419968 0.624472419 0.679437327 0.728478532 0.741558829 0.756168059 0.761725495 0.765601138 0.769741116 0.775800975 0.776967161 0.783984572 0.784460652 0.803800119 0.808093378 0.815131911 0.820017239 0.836099575 0.843806497 0.844943145 0.858809981 0.864822725 0.895062876 0.898916457 0.901249369 0.908026913 0.910685947 0.914504832 0.927001603 0.975876562 1.371775906 1.467332495</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="-0.59618263" y3="-2.18507198" z3="3.21926101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42688721" y3="-1.71442693" z3="2.23214127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.51839094" y3="-3.27997189" z3="3.08968902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.23108355" y3="-1.86791244" z3="3.88116283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.94458359" y3="-1.77872623" z3="3.808343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.10088933" y3="-2.28238982" z3="4.77767759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76313078" y3="-2.13760827" z3="3.1555432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0848117" y3="-0.26766815" z3="4.00428991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0747968" y3="0.23031369" z3="3.0127112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.19685999" y3="0.10744346" z3="4.54921314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34275423" y3="0.13317149" z3="4.78383332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.23991932" y3="-0.25017647" z3="4.26477714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42061618" y3="1.23430895" z3="4.83842531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35173914" y3="-0.45884955" z3="6.20041807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31619867" y3="-0.41324128" z3="8.49892817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11850219" y3="-1.15456973" z3="8.67104713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38513792" y3="0.33448796" z3="9.32110313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95672788" y3="-1.12618515" z3="8.6346039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8580304" y3="-1.54933784" z3="9.65655873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.14097749" y3="-0.38185455" z3="8.52800373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74594995" y3="-2.23585467" z3="7.60683134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82354014" y3="-1.79305006" z3="6.59778386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58019681" y3="-2.95929961" z3="7.6740947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5899132" y3="-2.96600179" z3="7.73933554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66672899" y3="-3.42539752" z3="8.74460891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41528891" y3="-2.22986004" z3="7.67881336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.7939251" y3="-4.04176561" z3="6.67362578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.7467404" y3="-3.60502645" z3="5.65995922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77050994" y3="-4.54883806" z3="6.78110913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.00339506" y3="-4.81161335" z3="6.7339733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06088281" y3="-1.47039994" z3="6.41328762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.57557498" y3="0.21460975" z3="7.16091308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88241164" y3="0.99317027" z3="6.8154139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30179511" y3="2.61607593" z3="7.33420024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.1727072" y3="3.17857176" z3="7.71813696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66628634" y3="1.88594512" z3="6.58974234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62919208" y3="3.30921019" z3="6.80552513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55742424" y3="1.90193053" z3="8.46153826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25325161" y3="2.64249318" z3="9.22922286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24970249" y3="1.20314865" z3="8.97061616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32467232" y3="1.10951453" z3="7.99299908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.6005377" y3="0.42847198" z3="7.16811073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96063869" y3="0.46857264" z3="8.81321647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19408822" y3="2.02131428" z3="7.54871876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26948835" y3="2.74914329" z3="6.56553094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44607692" y3="2.24365594" z3="8.35284979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.5962,-2.1851,3.2193;-.4269,-1.7144,2.2321;-.5184,-3.28,3.0897;.2311,-1.8679,3.8812;-1.9446,-1.7787,3.8083;-2.1009,-2.2824,4.7777;-2.7631,-2.1376,3.1555;-2.0848,-.2677,4.0043;-2.0748,.2303,3.0127;-1.1969,.1074,4.5492;-3.3428,.1332,4.7838;-4.2399,-.2502,4.2648;-3.4206,1.2343,4.8384;-3.3517,-.4588,6.2004;-2.3162,-.4132,8.4989;-3.1185,-1.1546,8.671;-2.3851,.3345,9.3211;-.9567,-1.1262,8.6346;-.858,-1.5493,9.6566;-.141,-.3819,8.528;-.7459,-2.2359,7.6068;-.8235,-1.7931,6.5978;-1.5802,-2.9593,7.6741;.5899,-2.966,7.7393;.6667,-3.4254,8.7446;1.4153,-2.2299,7.6788;.7939,-4.0418,6.6736;.7467,-3.605,5.66;1.7705,-4.5488,6.7811;.0034,-4.8116,6.734;-4.0609,-1.4704,6.4133;-2.5756,.2146,7.1609;-1.8824,.9932,6.8154;-7.3018,2.6161,7.3342;-8.1727,3.1786,7.7181;-7.6663,1.8859,6.5897;-6.6292,3.3092,6.8055;-6.5574,1.9019,8.4615;-6.2533,2.6425,9.2292;-7.2497,1.2031,8.9706;-5.3247,1.1095,7.993;-5.6005,.4285,7.1681;-4.9606,.4686,8.8132;-4.1941,2.0213,7.5487;-4.2695,2.7491,6.5655;-3.4461,2.2437,8.3528;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724067337147</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">0.001377489423 0.000219347304 0.031918654286 0.008511777078</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">-0.000883922 0.000112525 0.000142715 0.000249521 0.000277680 0.000329016 0.000407159 0.000684461 0.001061711 0.001408870 0.001850116 0.002042171 0.002988938 0.003189613 0.003509489 0.003721041 0.004679564 0.005958789 0.006681357 0.007558984 0.009603511 0.010850009 0.012111713 0.015804031 0.017609588 0.018820268 0.020774542 0.024664828 0.026346224 0.027662598 0.028946120 0.032152607 0.032826660 0.034197852 0.035241826 0.038913880 0.041527331 0.046187614 0.047479456 0.049212561 0.050020983 0.050272181 0.050930850 0.051200368 0.052333391 0.054129625 0.055922960 0.059760881 0.063261083 0.065515894 0.069952015 0.070516207 0.072830592 0.074732177 0.075561055 0.077840946 0.079202918 0.081160797 0.082159111 0.085844659 0.089821167 0.097921043 0.101429437 0.105031908 0.110272886 0.112867555 0.113682913 0.113800071 0.122769069 0.129240004 0.133991248 0.136660050 0.138410285 0.141270802 0.153308926 0.154493051 0.157029042 0.159706004 0.161376408 0.174470233 0.178213727 0.183187494 0.194893059 0.202878988 0.211942549 0.216931724 0.220799923 0.238361192 0.250418410 0.255479022 0.293002414 0.311577829 0.334046189 0.380032313 0.418415815 0.469597442 0.501972147 0.523367750 0.566161847 0.584719125 0.616528075 0.624472514 0.679437761 0.728480215 0.741559187 0.756168321 0.761725443 0.765601387 0.769741229 0.775811996 0.776975873 0.783988096 0.784463828 0.803800146 0.808093500 0.815131818 0.820017744 0.836099567 0.843811976 0.844967968 0.858810145 0.864823007 0.895063019 0.898920132 0.901249071 0.908027811 0.910700565 0.914509318 0.927002386 0.975889984 1.371777980 1.467332224</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="-0.60485105" y3="-2.19485706" z3="3.21724403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.43151756" y3="-1.72779997" z3="2.22898762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.53701101" y3="-3.2907613" z3="3.08987717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.22538089" y3="-1.88391624" z3="3.87833482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.94933094" y3="-1.77551466" z3="3.8061386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.11045982" y3="-2.27696201" z3="4.77582442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77118361" y3="-2.12719593" z3="3.15366001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.07572936" y3="-0.26313441" z3="4.00130831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0613488" y3="0.23434544" z3="3.0094819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1843935" y3="0.10413963" z3="4.54603778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.32977639" y3="0.14960174" z3="4.78112237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.23067975" y3="-0.22414865" z3="4.26162312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39667411" y3="1.25135688" z3="4.8363354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34388457" y3="-0.4444048" z3="6.19674107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31197111" y3="-0.40575644" z3="8.49748338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11605521" y3="-1.14556777" z3="8.6674644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38001247" y3="0.34077322" z3="9.32075629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95448015" y3="-1.12242543" z3="8.63355122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85687452" y3="-1.54523781" z3="9.65579758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1364468" y3="-0.38062582" z3="8.52638623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74734963" y3="-2.23358046" z3="7.60669326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82398765" y3="-1.79156815" z3="6.59726776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58374438" y3="-2.95437383" z3="7.67504473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58636076" y3="-2.96756639" z3="7.73978127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66288912" y3="-3.4239712" z3="8.74639893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41393001" y3="-2.23423683" z3="7.67602471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.7858113" y3="-4.04742299" z3="6.67741302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.73872158" y3="-3.61396115" z3="5.66237109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76096831" y3="-4.55713734" z3="6.78547716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.00696795" y3="-4.81460261" z3="6.7413001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05537824" y3="-1.45540106" z3="6.40573862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56857881" y3="0.22541289" z3="7.16040437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87539313" y3="1.0052566" z3="6.81854601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30728143" y3="2.596155" z3="7.33073757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.18999208" y3="3.1466531" z3="7.71097295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65827112" y3="1.85933982" z3="6.58489837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64046726" y3="3.29891822" z3="6.80474641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55910164" y3="1.8929809" z3="8.46260982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26020383" y3="2.63885098" z3="9.22541838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24639314" y3="1.1937824" z3="8.97491301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32044364" y3="1.10777437" z3="8.00012049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.58893038" y3="0.42135115" z3="7.17732644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95379688" y3="0.47305489" z3="8.82384397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19535227" y3="2.02619919" z3="7.55505338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27691115" y3="2.75591376" z3="6.57365924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44680544" y3="2.25072638" z3="8.35697145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6049,-2.1949,3.2172;-.4315,-1.7278,2.229;-.537,-3.2908,3.0899;.2254,-1.8839,3.8783;-1.9493,-1.7755,3.8061;-2.1105,-2.277,4.7758;-2.7712,-2.1272,3.1537;-2.0757,-.2631,4.0013;-2.0613,.2343,3.0095;-1.1844,.1041,4.546;-3.3298,.1496,4.7811;-4.2307,-.2241,4.2616;-3.3967,1.2514,4.8363;-3.3439,-.4444,6.1967;-2.312,-.4058,8.4975;-3.1161,-1.1456,8.6675;-2.38,.3408,9.3208;-.9545,-1.1224,8.6336;-.8569,-1.5452,9.6558;-.1364,-.3806,8.5264;-.7473,-2.2336,7.6067;-.824,-1.7916,6.5973;-1.5837,-2.9544,7.675;.5864,-2.9676,7.7398;.6629,-3.424,8.7464;1.4139,-2.2342,7.676;.7858,-4.0474,6.6774;.7387,-3.614,5.6624;1.761,-4.5571,6.7855;-.007,-4.8146,6.7413;-4.0554,-1.4554,6.4057;-2.5686,.2254,7.1604;-1.8754,1.0053,6.8185;-7.3073,2.5962,7.3307;-8.19,3.1467,7.711;-7.6583,1.8593,6.5849;-6.6405,3.2989,6.8047;-6.5591,1.893,8.4626;-6.2602,2.6389,9.2254;-7.2464,1.1938,8.9749;-5.3204,1.1078,8.0001;-5.5889,.4214,7.1773;-4.9538,.4731,8.8238;-4.1954,2.0262,7.5551;-4.2769,2.7559,6.5737;-3.4468,2.2507,8.357;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724091151210</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">0.001482766030 0.000252885490 0.023409008735 0.008511530523</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">-0.000595373 -0.000291975 0.000132299 0.000255314 0.000266837 0.000333324 0.000413256 0.000682972 0.001064654 0.001439973 0.001848478 0.002042169 0.002991514 0.003192439 0.003531359 0.003720966 0.004679663 0.006018216 0.006696777 0.007715143 0.009605698 0.010861507 0.012122132 0.015804661 0.017609732 0.018821326 0.020796943 0.024664621 0.026346322 0.027662590 0.028946464 0.032156980 0.032830882 0.034205385 0.035241672 0.038913898 0.041527316 0.046187571 0.047482452 0.049211058 0.050020824 0.050272028 0.050930739 0.051200213 0.052333047 0.054134817 0.055921320 0.059764581 0.063261140 0.065515737 0.069953014 0.070528880 0.072830451 0.074730149 0.075560892 0.077844478 0.079202448 0.081165963 0.082160809 0.085844411 0.089822671 0.097924444 0.101429619 0.105032379 0.110273352 0.112867325 0.113689033 0.113799920 0.122769124 0.129239824 0.133994220 0.136668273 0.138410008 0.141271122 0.153308275 0.154493474 0.157031160 0.159705474 0.161375779 0.174562339 0.178219417 0.183187164 0.194893044 0.202899524 0.211945926 0.216930330 0.220803974 0.238360562 0.250413560 0.255479304 0.293002052 0.311577138 0.334046119 0.380097890 0.418421532 0.469597387 0.502194100 0.523381233 0.566161742 0.584719375 0.616752720 0.624473332 0.679438065 0.728483777 0.741559178 0.756168342 0.761725391 0.765601430 0.769741636 0.775832946 0.776993623 0.783987860 0.784467534 0.803800138 0.808093783 0.815132502 0.820017849 0.836099535 0.843815812 0.844991162 0.858810189 0.864823185 0.895064961 0.898935335 0.901250682 0.908031827 0.910708510 0.914509088 0.927002104 0.975894176 1.371823181 1.467333795</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="-0.61219188" y3="-2.20240496" z3="3.21747444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.43583525" y3="-1.7393076" z3="2.22781491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.55146116" y3="-3.29905795" z3="3.09327229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2200558" y3="-1.8950206" z3="3.87763243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95371681" y3="-1.77243758" z3="3.80538011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.11853739" y3="-2.26992931" z3="4.7765139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77802211" y3="-2.12012446" z3="3.15390926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.06947941" y3="-0.25874784" z3="3.99666365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05305754" y3="0.23615129" z3="3.00348991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.17489492" y3="0.10353579" z3="4.53940601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.31900633" y3="0.16455524" z3="4.77810098">
                           <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="a14" x3="-3.33587489" y3="-0.43183213" z3="6.19332989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94993986" y3="-1.12483246" z3="8.63399832">
                           <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="-0.74540736" y3="-2.23725112" z3="7.60808831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8219691" y3="-1.7957744" z3="6.59838601">
                           <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="0.58679064" y3="-2.97366041" z3="7.74147421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66297105" y3="-3.42878144" z3="8.7487029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41571884" y3="-2.24200175" z3="7.67623346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.78346967" y3="-4.05532384" z3="6.68050341">
                           <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="1.75763544" y3="-4.56683906" z3="6.78869387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.01083933" y3="-4.82078254" z3="6.74591026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05475963" y3="-1.4395506" z3="6.3990128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5534104" y3="0.22663149" z3="7.15583516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86436632" y3="1.01313319" z3="6.81944534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32023267" y3="2.57988351" z3="7.32893107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20504171" y3="3.12539474" z3="7.70596452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.6651867" y3="1.83862218" z3="6.58648437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65989277" y3="3.28505851" z3="6.80032073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56730443" y3="1.88727031" z3="8.4639005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28140502" y3="2.63841704" z3="9.22831892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24783595" y3="1.17792053" z3="8.97401984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31709555" y3="1.11634881" z3="8.00592274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.57430195" y3="0.42264636" z3="7.18514779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94325825" y3="0.48877104" z3="8.83196927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20399496" y3="2.04795295" z3="7.5609093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29001096" y3="2.77615918" z3="6.58131092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44178806" y3="2.26338187" z3="8.35396083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6122,-2.2024,3.2175;-.4358,-1.7393,2.2278;-.5515,-3.2991,3.0933;.2201,-1.895,3.8776;-1.9537,-1.7724,3.8054;-2.1185,-2.2699,4.7765;-2.778,-2.1201,3.1539;-2.0695,-.2587,3.9967;-2.0531,.2362,3.0035;-1.1749,.1035,4.5394;-3.319,.1646,4.7781;-4.2239,-.2007,4.2595;-3.3759,1.2668,4.8325;-3.3359,-.4318,6.1933;-2.3045,-.4037,8.4941;-3.1119,-1.1407,8.6613;-2.3726,.3427,9.3177;-.9499,-1.1248,8.634;-.8555,-1.547,9.6568;-.1295,-.3857,8.5272;-.7454,-2.2373,7.6081;-.822,-1.7958,6.5984;-1.5832,-2.9564,7.6775;.5868,-2.9737,7.7415;.663,-3.4288,8.7487;1.4157,-2.242,7.6762;.7835,-4.0553,6.6805;.7366,-3.6231,5.6649;1.7576,-4.5668,6.7887;-.0108,-4.8208,6.7459;-4.0548,-1.4396,6.399;-2.5534,.2266,7.1558;-1.8644,1.0131,6.8194;-7.3202,2.5799,7.3289;-8.205,3.1254,7.706;-7.6652,1.8386,6.5865;-6.6599,3.2851,6.8003;-6.5673,1.8873,8.4639;-6.2814,2.6384,9.2283;-7.2478,1.1779,8.974;-5.3171,1.1163,8.0059;-5.5743,.4226,7.1851;-4.9433,.4888,8.832;-4.204,2.048,7.5609;-4.29,2.7762,6.5813;-3.4418,2.2634,8.354;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724078773733</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">0.001632824823 0.000290502085 0.032843844209 0.008512410126</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">-0.000818173 -0.000134386 0.000132172 0.000263821 0.000273598 0.000331768 0.000412856 0.000681123 0.001065716 0.001449242 0.001859072 0.002043642 0.002992869 0.003193907 0.003560515 0.003721008 0.004688963 0.006078277 0.006699042 0.007837986 0.009613485 0.010885404 0.012124274 0.015804629 0.017609045 0.018821265 0.020797902 0.024663782 0.026347104 0.027662831 0.028947539 0.032180130 0.032840070 0.034213139 0.035247239 0.038913832 0.041527270 0.046187556 0.047486628 0.049209652 0.050021260 0.050271991 0.050930668 0.051200052 0.052330174 0.054138652 0.055920311 0.059770709 0.063261577 0.065515446 0.069953044 0.070541588 0.072830355 0.074729339 0.075563895 0.077854475 0.079202629 0.081168565 0.082160539 0.085844232 0.089837534 0.097926054 0.101430903 0.105036818 0.110274787 0.112867366 0.113691366 0.113799972 0.122769549 0.129240138 0.133999427 0.136670434 0.138410624 0.141273135 0.153308856 0.154494807 0.157030006 0.159705370 0.161376007 0.174665559 0.178220539 0.183187340 0.194894039 0.202910072 0.211966794 0.216931644 0.220833077 0.238373255 0.250413382 0.255478895 0.293001545 0.311578880 0.334045246 0.380138810 0.418427757 0.469597044 0.502348309 0.523385748 0.566161882 0.584719338 0.616942220 0.624473293 0.679439933 0.728499427 0.741560192 0.756169740 0.761725389 0.765601383 0.769742730 0.775852749 0.777004481 0.783988602 0.784467185 0.803800077 0.808094564 0.815139900 0.820023334 0.836100200 0.843821349 0.844990967 0.858813525 0.864825776 0.895067469 0.898939046 0.901256763 0.908044186 0.910718386 0.914510939 0.927002946 0.975946611 1.372023448 1.467349535</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="-0.62131319" y3="-2.20983372" z3="3.2157876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44118096" y3="-1.74829818" z3="2.22627661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57005494" y3="-3.30693191" z3="3.09156668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21384889" y3="-1.90971739" z3="3.87579752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95906595" y3="-1.76844463" z3="3.8037869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12775528" y3="-2.26390334" z3="4.77512404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78652548" y3="-2.10965352" z3="3.15280416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.06228705" y3="-0.25375955" z3="3.99437671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04313784" y3="0.2404175" z3="3.00094027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.16398563" y3="0.10136978" z3="4.53579755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30729102" y3="0.18028778" z3="4.77722592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.21590992" y3="-0.17592114" z3="4.25889515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35426064" y3="1.28304315" z3="4.83348999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.32852477" y3="-0.4179222" z3="6.19151113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2977915" y3="-0.39790473" z3="8.49328466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10818942" y3="-1.13203762" z3="8.6584282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36399068" y3="0.34785891" z3="9.31752183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94614584" y3="-1.12484274" z3="8.63457035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85422737" y3="-1.54728692" z3="9.6575568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12226489" y3="-0.38931395" z3="8.52847216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74531684" y3="-2.23842912" z3="7.60921572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82147123" y3="-1.79730929" z3="6.59932305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58494063" y3="-2.95532611" z3="7.67980396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58520988" y3="-2.97810312" z3="7.74224661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66161028" y3="-3.4314797" z3="8.75025488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.4158814" y3="-2.24863373" z3="7.67456646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.77800862" y3="-4.06230995" z3="6.68315886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.73083103" y3="-3.63203014" z3="5.66678168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75116331" y3="-4.57585464" z3="6.79115707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.01796114" y3="-4.82582547" z3="6.75111547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05325533" y3="-1.42257627" z3="6.39519424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54304123" y3="0.23549009" z3="7.15544081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85290369" y3="1.02101547" z3="6.82178458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32870113" y3="2.56056692" z3="7.32430033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22615677" y3="3.0925509" z3="7.69639204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65751305" y3="1.81164769" z3="6.57973387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67544528" y3="3.27608435" z3="6.7987683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57098289" y3="1.88046795" z3="8.4639322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29339293" y3="2.63696751" z3="9.22473264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24530531" y3="1.16830685" z3="8.97598864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31291759" y3="1.11945977" z3="8.0126343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.56188269" y3="0.41880919" z3="7.19546857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93459733" y3="0.50038594" z3="8.8430887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20681121" y3="2.05730371" z3="7.56425708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30070546" y3="2.78439243" z3="6.58385533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44331811" y3="2.27767943" z3="8.35147861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6213,-2.2098,3.2158;-.4412,-1.7483,2.2263;-.5701,-3.3069,3.0916;.2138,-1.9097,3.8758;-1.9591,-1.7684,3.8038;-2.1278,-2.2639,4.7751;-2.7865,-2.1097,3.1528;-2.0623,-.2538,3.9944;-2.0431,.2404,3.0009;-1.164,.1014,4.5358;-3.3073,.1803,4.7772;-4.2159,-.1759,4.2589;-3.3543,1.283,4.8335;-3.3285,-.4179,6.1915;-2.2978,-.3979,8.4933;-3.1082,-1.132,8.6584;-2.364,.3479,9.3175;-.9461,-1.1248,8.6346;-.8542,-1.5473,9.6576;-.1223,-.3893,8.5285;-.7453,-2.2384,7.6092;-.8215,-1.7973,6.5993;-1.5849,-2.9553,7.6798;.5852,-2.9781,7.7422;.6616,-3.4315,8.7503;1.4159,-2.2486,7.6746;.778,-4.0623,6.6832;.7308,-3.632,5.6668;1.7512,-4.5759,6.7912;-.018,-4.8258,6.7511;-4.0533,-1.4226,6.3952;-2.543,.2355,7.1554;-1.8529,1.021,6.8218;-7.3287,2.5606,7.3243;-8.2262,3.0926,7.6964;-7.6575,1.8116,6.5797;-6.6754,3.2761,6.7988;-6.571,1.8805,8.4639;-6.2934,2.637,9.2247;-7.2453,1.1683,8.976;-5.3129,1.1195,8.0126;-5.5619,.4188,7.1955;-4.9346,.5004,8.8431;-4.2068,2.0573,7.5643;-4.3007,2.7844,6.5839;-3.4433,2.2777,8.3515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724088818979</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">0.001988731696 0.000381915847 0.031662524986 0.008512202222</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">-0.000650704 -0.000523080 0.000131711 0.000262301 0.000271680 0.000329977 0.000413200 0.000684439 0.001066773 0.001481163 0.001886019 0.002044121 0.002992396 0.003200230 0.003592434 0.003731400 0.004685465 0.006129464 0.006700096 0.008011387 0.009643460 0.010927902 0.012132197 0.015805613 0.017609144 0.018821128 0.020798961 0.024662782 0.026350150 0.027662846 0.028950409 0.032214465 0.032852170 0.034222955 0.035260091 0.038914122 0.041527297 0.046187623 0.047495998 0.049208373 0.050021753 0.050272388 0.050930583 0.051200001 0.052327901 0.054150627 0.055919290 0.059767122 0.063262297 0.065515492 0.069953056 0.070549337 0.072831069 0.074726128 0.075566868 0.077876010 0.079203782 0.081180575 0.082161234 0.085844943 0.089859869 0.097928038 0.101431044 0.105043919 0.110278658 0.112867253 0.113690934 0.113801521 0.122771735 0.129241046 0.134012840 0.136672167 0.138413966 0.141294889 0.153313008 0.154496032 0.157031477 0.159704985 0.161375655 0.174760774 0.178223354 0.183187054 0.194895012 0.202943769 0.212011104 0.216932628 0.220881042 0.238373633 0.250405525 0.255479257 0.293000771 0.311578305 0.334046317 0.380230843 0.418434278 0.469596855 0.502448759 0.523391292 0.566162069 0.584719583 0.617208407 0.624474859 0.679443497 0.728524398 0.741561209 0.756171979 0.761725476 0.765601461 0.769744105 0.775867790 0.777008565 0.783989142 0.784489194 0.803800284 0.808096235 0.815163517 0.820052207 0.836101617 0.843831058 0.844997418 0.858816217 0.864832059 0.895074805 0.898948591 0.901272139 0.908064752 0.910719732 0.914512419 0.927003351 0.976083892 1.372275206 1.467422030</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="-0.61362606" y3="-2.20311766" z3="3.22072622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.43615005" y3="-1.74104542" z3="2.23074056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.55301529" y3="-3.29991192" z3="3.09774925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21797369" y3="-1.89532022" z3="3.88144234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95554301" y3="-1.77219516" z3="3.80692967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12094864" y3="-2.26815898" z3="4.77875334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.7793276" y3="-2.120912" z3="3.15547898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.07136051" y3="-0.25824285" z3="3.99578955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.05586406" y3="0.23495129" z3="3.00173156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.17639332" y3="0.10497459" z3="4.53707732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.3201513" y3="0.16620146" z3="4.77764389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.22557937" y3="-0.19809548" z3="4.25933967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37606971" y3="1.26855874" z3="4.83274018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.33747261" y3="-0.43021622" z3="6.19276883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30353022" y3="-0.4047046" z3="8.49287101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11138008" y3="-1.14131096" z3="8.65915695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37152173" y3="0.34127585" z3="9.3167961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94938153" y3="-1.12679323" z3="8.63363861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85609607" y3="-1.54947206" z3="9.65639357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12824055" y3="-0.38825506" z3="8.52815183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74407367" y3="-2.23895139" z3="7.60766032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82045993" y3="-1.79731458" z3="6.5980465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58146659" y3="-2.95852833" z3="7.67677861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58863908" y3="-2.97451763" z3="7.74157644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66488617" y3="-3.42940147" z3="8.74890976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41695126" y3="-2.24219224" z3="7.67657674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.78697798" y3="-4.05620932" z3="6.68095388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.74024442" y3="-3.62431358" z3="5.66524567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76165836" y3="-4.56662925" z3="6.78987087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.00643889" y3="-4.82256655" z3="6.74607702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05951913" y3="-1.43587618" z3="6.39937396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55208902" y3="0.22688853" z3="7.15482805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86164218" y3="1.01107284" z3="6.81788658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31999947" y3="2.58243967" z3="7.33015873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21310157" y3="3.11750805" z3="7.70786183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65460494" y3="1.84331022" z3="6.57887794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66168478" y3="3.29813217" z3="6.81063985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56777453" y3="1.88614606" z3="8.463218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28254954" y3="2.63385743" z3="9.22977707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24820103" y3="1.17604069" z3="8.97042528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31751211" y3="1.11721329" z3="8.00438616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.5743082" y3="0.4245544" z3="7.18321025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94330963" y3="0.4894258" z3="8.82990477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20476866" y3="2.04879534" z3="7.55928768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29195976" y3="2.77677522" z3="6.57899936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44418439" y3="2.2665869" z3="8.35143752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6136,-2.2031,3.2207;-.4362,-1.741,2.2307;-.553,-3.2999,3.0977;.218,-1.8953,3.8814;-1.9555,-1.7722,3.8069;-2.1209,-2.2682,4.7788;-2.7793,-2.1209,3.1555;-2.0714,-.2582,3.9958;-2.0559,.235,3.0017;-1.1764,.105,4.5371;-3.3202,.1662,4.7776;-4.2256,-.1981,4.2593;-3.3761,1.2686,4.8327;-3.3375,-.4302,6.1928;-2.3035,-.4047,8.4929;-3.1114,-1.1413,8.6592;-2.3715,.3413,9.3168;-.9494,-1.1268,8.6336;-.8561,-1.5495,9.6564;-.1282,-.3883,8.5282;-.7441,-2.239,7.6077;-.8205,-1.7973,6.598;-1.5815,-2.9585,7.6768;.5886,-2.9745,7.7416;.6649,-3.4294,8.7489;1.417,-2.2422,7.6766;.787,-4.0562,6.681;.7402,-3.6243,5.6652;1.7617,-4.5666,6.7899;-.0064,-4.8226,6.7461;-4.0595,-1.4359,6.3994;-2.5521,.2269,7.1548;-1.8616,1.0111,6.8179;-7.32,2.5824,7.3302;-8.2131,3.1175,7.7079;-7.6546,1.8433,6.5789;-6.6617,3.2981,6.8106;-6.5678,1.8861,8.4632;-6.2825,2.6339,9.2298;-7.2482,1.176,8.9704;-5.3175,1.1172,8.0044;-5.5743,.4246,7.1832;-4.9433,.4894,8.8299;-4.2048,2.0488,7.5593;-4.292,2.7768,6.579;-3.4442,2.2666,8.3514;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724061868016</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">0.001204983716 0.000252789852 0.025771730392 0.008512285443</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">-0.001747676 -0.000126586 0.000153777 0.000248405 0.000284105 0.000325806 0.000396641 0.000568360 0.000993821 0.001327491 0.001861694 0.002041511 0.002987083 0.003197117 0.003521332 0.003763706 0.004643457 0.006153113 0.006707104 0.008524402 0.009786178 0.011101208 0.012148598 0.015802831 0.017609682 0.018823277 0.020815763 0.024661726 0.026352592 0.027661526 0.028956327 0.032244884 0.032867959 0.034277216 0.035265800 0.038914876 0.041528844 0.046189447 0.047502424 0.049210049 0.050020340 0.050279815 0.050930718 0.051200565 0.052328813 0.054161122 0.055921071 0.059855215 0.063263809 0.065517686 0.069953165 0.070578031 0.072831278 0.074723252 0.075582105 0.077914989 0.079210683 0.081191060 0.082166166 0.085845661 0.089881409 0.097937300 0.101428119 0.105045970 0.110288787 0.112867529 0.113697585 0.113805040 0.122783283 0.129240885 0.134044896 0.136695005 0.138413766 0.141317280 0.153312450 0.154502381 0.157044198 0.159707958 0.161377027 0.175365676 0.178236885 0.183192096 0.194895828 0.203075997 0.212211053 0.216938990 0.220972347 0.238356156 0.250399484 0.255493468 0.293002352 0.311576809 0.334055807 0.380893871 0.418503612 0.469602076 0.503634603 0.523472513 0.566163593 0.584724272 0.618107195 0.624479646 0.679458476 0.728563481 0.741572648 0.756178011 0.761725951 0.765601536 0.769745120 0.775927645 0.777030360 0.784014467 0.784751608 0.803803285 0.808100551 0.815217848 0.820115463 0.836101722 0.843889201 0.845000427 0.858820717 0.864850075 0.895124966 0.898948551 0.901284235 0.908091922 0.910752017 0.914576098 0.927020903 0.976686763 1.372344991 1.467699892</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="-0.62677082" y3="-2.21612775" z3="3.22187451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44024512" y3="-1.75578581" z3="2.23263673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57865008" y3="-3.31383524" z3="3.09923969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20619551" y3="-1.91841428" z3="3.88565918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96593141" y3="-1.7698643" z3="3.80368508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14063354" y3="-2.26497487" z3="4.774454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.7919996" y3="-2.10827846" z3="3.1494066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.06536515" y3="-0.25443004" z3="3.99364789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04518043" y3="0.24003381" z3="3.00033127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.16628147" y3="0.09897286" z3="4.53521698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30953968" y3="0.18175403" z3="4.77698551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.21920189" y3="-0.17232375" z3="4.25853449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35474424" y3="1.28445923" z3="4.83549641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.32817432" y3="-0.41920186" z3="6.18960659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30313563" y3="-0.39674025" z3="8.49255305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.11088389" y3="-1.13381236" z3="8.65683185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37089566" y3="0.34685142" z3="9.31860518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94941708" y3="-1.11917534" z3="8.63010016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85498612" y3="-1.54256888" z3="9.6523327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1284314" y3="-0.38074145" z3="8.52411172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74530972" y3="-2.23128939" z3="7.60375803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81892362" y3="-1.78997711" z3="6.59376632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58425911" y3="-2.94896693" z3="7.67154538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58563102" y3="-2.9694024" z3="7.74141554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65986949" y3="-3.41940507" z3="8.75110452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41562385" y3="-2.23923878" z3="7.6735878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.78275129" y3="-4.05728377" z3="6.68684164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.73748486" y3="-3.63124092" z3="5.6685764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75654316" y3="-4.56862578" z3="6.79943977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.01183393" y3="-4.82212351" z3="6.75593706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04210616" y3="-1.43049768" z3="6.390518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55158859" y3="0.2393732" z3="7.15687161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.860566" y3="1.02551202" z3="6.82365572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31456953" y3="2.57179713" z3="7.32815354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2089553" y3="3.10162403" z3="7.70328024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.64202034" y3="1.83817876" z3="6.57048588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65600258" y3="3.29135296" z3="6.81680643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56868816" y3="1.87107527" z3="8.46222127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29198621" y3="2.61561125" z3="9.23686889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.25079526" y3="1.15380172" z3="8.96019588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31357784" y3="1.10815167" z3="8.00667381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.56625946" y3="0.41420291" z3="7.1853373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94005512" y3="0.48193972" z3="8.8336003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20251866" y3="2.04268257" z3="7.56300946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29212247" y3="2.7727479" z3="6.58420485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44546237" y3="2.26465972" z3="8.35872302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6268,-2.2161,3.2219;-.4402,-1.7558,2.2326;-.5787,-3.3138,3.0992;.2062,-1.9184,3.8857;-1.9659,-1.7699,3.8037;-2.1406,-2.265,4.7745;-2.792,-2.1083,3.1494;-2.0654,-.2544,3.9936;-2.0452,.24,3.0003;-1.1663,.099,4.5352;-3.3095,.1818,4.777;-4.2192,-.1723,4.2585;-3.3547,1.2845,4.8355;-3.3282,-.4192,6.1896;-2.3031,-.3967,8.4926;-3.1109,-1.1338,8.6568;-2.3709,.3469,9.3186;-.9494,-1.1192,8.6301;-.855,-1.5426,9.6523;-.1284,-.3807,8.5241;-.7453,-2.2313,7.6038;-.8189,-1.79,6.5938;-1.5843,-2.949,7.6715;.5856,-2.9694,7.7414;.6599,-3.4194,8.7511;1.4156,-2.2392,7.6736;.7828,-4.0573,6.6868;.7375,-3.6312,5.6686;1.7565,-4.5686,6.7994;-.0118,-4.8221,6.7559;-4.0421,-1.4305,6.3905;-2.5516,.2394,7.1569;-1.8606,1.0255,6.8237;-7.3146,2.5718,7.3282;-8.209,3.1016,7.7033;-7.642,1.8382,6.5705;-6.656,3.2914,6.8168;-6.5687,1.8711,8.4622;-6.292,2.6156,9.2369;-7.2508,1.1538,8.9602;-5.3136,1.1082,8.0067;-5.5663,.4142,7.1853;-4.9401,.4819,8.8336;-4.2025,2.0427,7.563;-4.2921,2.7727,6.5842;-3.4455,2.2647,8.3587;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724090805278</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">0.001738283533 0.000360555881 0.035905285908 0.008512729573</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">-0.002096442 -0.000036808 0.000124475 0.000199026 0.000290803 0.000331233 0.000406158 0.000643149 0.001082424 0.001411037 0.001859825 0.002043209 0.002995437 0.003196748 0.003537542 0.003776881 0.004665908 0.006152776 0.006706635 0.008609581 0.009857191 0.011219426 0.012191309 0.015804110 0.017626631 0.018822895 0.020868943 0.024672265 0.026357755 0.027662041 0.028969829 0.032245405 0.032865805 0.034284680 0.035262941 0.038919535 0.041529317 0.046199285 0.047538636 0.049208293 0.050020226 0.050279541 0.050930832 0.051205458 0.052356036 0.054168810 0.055927775 0.059856996 0.063264245 0.065519862 0.069954034 0.070589250 0.072830928 0.074738308 0.075581848 0.077943404 0.079223460 0.081208023 0.082213621 0.085848142 0.089878567 0.097940371 0.101435459 0.105045122 0.110290194 0.112868771 0.113697421 0.113810496 0.122787587 0.129247382 0.134058383 0.136708396 0.138414111 0.141381922 0.153316216 0.154502883 0.157044412 0.159707563 0.161377982 0.175623733 0.178255813 0.183194274 0.194896157 0.203083195 0.212214409 0.216989944 0.220971397 0.238366076 0.250395679 0.255493123 0.293015387 0.311576617 0.334079150 0.381002852 0.418512362 0.469604959 0.503948798 0.523490642 0.566171311 0.584724473 0.618595034 0.624479434 0.679500402 0.728585767 0.741574153 0.756185947 0.761726688 0.765603985 0.769749088 0.775962229 0.777052505 0.784024445 0.784753194 0.803804079 0.808100928 0.815236643 0.820128992 0.836127282 0.843922380 0.845019886 0.858841024 0.864857141 0.895135368 0.899003223 0.901323024 0.908125521 0.910767615 0.914585270 0.927020801 0.976964382 1.372350734 1.468000159</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="-0.62892003" y3="-2.21629524" z3="3.21715565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44352768" y3="-1.75745298" z3="2.22702088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.58469874" y3="-3.31405666" z3="3.09492761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20659661" y3="-1.9207665" z3="3.87853873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96479139" y3="-1.76540254" z3="3.80222046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13899261" y3="-2.25921773" z3="4.77362489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79333579" y3="-2.10129247" z3="3.14996503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.05851018" y3="-0.24987757" z3="3.99198836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.03721266" y3="0.24410977" z3="2.99839207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.15789672" y3="0.10016865" z3="4.53286153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30007298" y3="0.19118111" z3="4.77638901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.21142361" y3="-0.15866221" z3="4.25847404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34045423" y3="1.29391204" z3="4.83412537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.32126642" y3="-0.4102358" z3="6.18916465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29608668" y3="-0.39278831" z3="8.49249163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10743025" y3="-1.12601586" z3="8.65667696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36153802" y3="0.35218908" z3="9.31755459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94566485" y3="-1.1213294" z3="8.63258729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85378582" y3="-1.54400152" z3="9.6554192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1212244" y3="-0.38665579" z3="8.52602077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74663327" y3="-2.23518679" z3="7.60714658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82098599" y3="-1.79426587" z3="6.59701769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58773984" y3="-2.95028649" z3="7.67706029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58226667" y3="-2.97722239" z3="7.74252398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65695144" y3="-3.42791587" z3="8.75186202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41432315" y3="-2.24948927" z3="7.67353261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.77404085" y3="-4.06495065" z3="6.68689964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.72811351" y3="-3.63793102" z3="5.66909226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.74641933" y3="-4.5794455" z3="6.79722956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.02292765" y3="-4.82722094" z3="6.75688335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04173142" y3="-1.41832947" z3="6.38896612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53949009" y3="0.24184715" z3="7.15541127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85091117" y3="1.03125875" z3="6.82503123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32731171" y3="2.54997392" z3="7.32241961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22482437" y3="3.0796391" z3="7.69257094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65281542" y3="1.80227348" z3="6.57744702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67528448" y3="3.26663712" z3="6.79842309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57186131" y3="1.87153163" z3="8.46400197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30060148" y3="2.62856708" z3="9.22746382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24533085" y3="1.15482532" z3="8.9725711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30958273" y3="1.1157412" z3="8.01585212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.5547939" y3="0.41177872" z3="7.20036945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92956685" y3="0.50034301" z3="8.84820472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20783365" y3="2.05803548" z3="7.56587306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30395761" y3="2.78372713" z3="6.58565022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44166353" y3="2.27901134" z3="8.35278576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6289,-2.2163,3.2172;-.4435,-1.7575,2.227;-.5847,-3.3141,3.0949;.2066,-1.9208,3.8785;-1.9648,-1.7654,3.8022;-2.139,-2.2592,4.7736;-2.7933,-2.1013,3.15;-2.0585,-.2499,3.992;-2.0372,.2441,2.9984;-1.1579,.1002,4.5329;-3.3001,.1912,4.7764;-4.2114,-.1587,4.2585;-3.3405,1.2939,4.8341;-3.3213,-.4102,6.1892;-2.2961,-.3928,8.4925;-3.1074,-1.126,8.6567;-2.3615,.3522,9.3176;-.9457,-1.1213,8.6326;-.8538,-1.544,9.6554;-.1212,-.3867,8.526;-.7466,-2.2352,7.6071;-.821,-1.7943,6.597;-1.5877,-2.9503,7.6771;.5823,-2.9772,7.7425;.657,-3.4279,8.7519;1.4143,-2.2495,7.6735;.774,-4.065,6.6869;.7281,-3.6379,5.6691;1.7464,-4.5794,6.7972;-.0229,-4.8272,6.7569;-4.0417,-1.4183,6.389;-2.5395,.2418,7.1554;-1.8509,1.0313,6.825;-7.3273,2.55,7.3224;-8.2248,3.0796,7.6926;-7.6528,1.8023,6.5774;-6.6753,3.2666,6.7984;-6.5719,1.8715,8.464;-6.3006,2.6286,9.2275;-7.2453,1.1548,8.9726;-5.3096,1.1157,8.0159;-5.5548,.4118,7.2004;-4.9296,.5003,8.8482;-4.2078,2.058,7.5659;-4.304,2.7837,6.5857;-3.4417,2.279,8.3528;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724112622080</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">0.000928349716 0.000203517684 0.027050150069 0.008512264077</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">-0.002088411 -0.000192116 0.000039477 0.000194600 0.000296856 0.000344905 0.000403408 0.000618577 0.001099847 0.001404441 0.001874188 0.002042223 0.003003375 0.003196849 0.003538906 0.003786624 0.004670994 0.006160061 0.006707125 0.008597542 0.009868768 0.011263932 0.012188922 0.015805600 0.017623316 0.018822772 0.020857067 0.024674014 0.026358394 0.027661975 0.028972254 0.032266122 0.032868979 0.034289423 0.035272622 0.038919849 0.041529386 0.046198370 0.047553380 0.049206992 0.050020024 0.050279325 0.050930739 0.051205366 0.052351356 0.054169936 0.055926068 0.059852208 0.063264354 0.065519652 0.069954273 0.070586032 0.072832662 0.074733502 0.075582553 0.077956054 0.079223730 0.081215056 0.082207607 0.085847099 0.089900242 0.097943553 0.101434642 0.105048542 0.110293324 0.112868957 0.113699510 0.113812856 0.122788436 0.129248436 0.134065583 0.136707231 0.138416879 0.141395536 0.153327838 0.154503771 0.157046998 0.159707392 0.161378070 0.175671561 0.178253341 0.183193967 0.194897556 0.203086957 0.212251936 0.216996779 0.221004286 0.238367218 0.250395370 0.255493979 0.293013794 0.311577275 0.334086605 0.381037341 0.418514811 0.469605325 0.503982115 0.523491237 0.566171818 0.584724393 0.618680931 0.624480310 0.679506206 0.728607636 0.741575834 0.756189015 0.761726831 0.765603952 0.769750713 0.775968718 0.777054071 0.784024392 0.784753214 0.803804008 0.808101225 0.815252276 0.820150770 0.836132289 0.843929142 0.845022898 0.858848114 0.864861090 0.895137422 0.899002644 0.901332424 0.908142704 0.910768698 0.914585096 0.927021366 0.977069574 1.372445844 1.468071761</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="-0.62423996" y3="-2.20910021" z3="3.21755624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44358216" y3="-1.75157722" z3="2.22595431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57603266" y3="-3.30678576" z3="3.09736455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21199821" y3="-1.90891918" z3="3.87586015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96006305" y3="-1.76204614" z3="3.80542213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12900719" y3="-2.25307188" z3="4.77914154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78907647" y3="-2.10367448" z3="3.15694602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0590797" y3="-0.24654319" z3="3.99028067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04147642" y3="0.24386997" z3="2.99478752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.15868651" y3="0.10822177" z3="4.52810302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30016366" y3="0.19295295" z3="4.77599384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.21173754" y3="-0.15832032" z3="4.25966251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34157401" y3="1.29568291" z3="4.83147216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.31984424" y3="-0.40741808" z3="6.18990742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28893555" y3="-0.39560152" z3="8.49044918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10480797" y3="-1.12380217" z3="8.65521948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35152542" y3="0.35182674" z3="9.31372206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94237485" y3="-1.13129448" z3="8.63562094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85535706" y3="-1.55338147" z3="9.65920659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11390563" y3="-0.4008291" z3="8.53046155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74606993" y3="-2.24661975" z3="7.61130894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82243863" y3="-1.80601772" z3="6.60122825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58751287" y3="-2.96117737" z3="7.68349302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58276086" y3="-2.98936125" z3="7.74358075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65850929" y3="-3.44376902" z3="8.751181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41480106" y3="-2.26148059" z3="7.6763944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.77366237" y3="-4.07289471" z3="6.68349694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.726677" y3="-3.6415581" z3="5.66754319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7462214" y3="-4.58773051" z3="6.79071735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.02313887" y3="-4.83551851" z3="6.75093269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04861504" y3="-1.40986223" z3="6.39228112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5265829" y3="0.23518762" z3="7.15068519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84030106" y3="1.02706157" z3="6.82113662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.34269567" y3="2.53869632" z3="7.31896264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.24202647" y3="3.06643439" z3="7.68648028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66611507" y3="1.77963256" z3="6.58458091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69886116" y3="3.25448035" z3="6.78371614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5769389" y3="1.87993802" z3="8.46572915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31238817" y3="2.64815396" z3="9.22139234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24161988" y3="1.16046396" z3="8.98279872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3073798" y3="1.13221464" z3="8.02249157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54603044" y3="0.41823692" z3="7.21309703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91941666" y3="0.52739316" z3="8.85921591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.21608598" y3="2.08117475" z3="7.5639871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.31789065" y3="2.7992198" z3="6.58056667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.43502077" y3="2.2979688" z3="8.33775843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6242,-2.2091,3.2176;-.4436,-1.7516,2.226;-.576,-3.3068,3.0974;.212,-1.9089,3.8759;-1.9601,-1.762,3.8054;-2.129,-2.2531,4.7791;-2.7891,-2.1037,3.1569;-2.0591,-.2465,3.9903;-2.0415,.2439,2.9948;-1.1587,.1082,4.5281;-3.3002,.193,4.776;-4.2117,-.1583,4.2597;-3.3416,1.2957,4.8315;-3.3198,-.4074,6.1899;-2.2889,-.3956,8.4904;-3.1048,-1.1238,8.6552;-2.3515,.3518,9.3137;-.9424,-1.1313,8.6356;-.8554,-1.5534,9.6592;-.1139,-.4008,8.5305;-.7461,-2.2466,7.6113;-.8224,-1.806,6.6012;-1.5875,-2.9612,7.6835;.5828,-2.9894,7.7436;.6585,-3.4438,8.7512;1.4148,-2.2615,7.6764;.7737,-4.0729,6.6835;.7267,-3.6416,5.6675;1.7462,-4.5877,6.7907;-.0231,-4.8355,6.7509;-4.0486,-1.4099,6.3923;-2.5266,.2352,7.1507;-1.8403,1.0271,6.8211;-7.3427,2.5387,7.319;-8.242,3.0664,7.6865;-7.6661,1.7796,6.5846;-6.6989,3.2545,6.7837;-6.5769,1.8799,8.4657;-6.3124,2.6482,9.2214;-7.2416,1.1605,8.9828;-5.3074,1.1322,8.0225;-5.546,.4182,7.2131;-4.9194,.5274,8.8592;-4.2161,2.0812,7.564;-4.3179,2.7992,6.5806;-3.435,2.298,8.3378;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724082734264</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">0.001614155579 0.000376237785 0.036477170495 0.008513005010</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">-0.001243294 -0.000189076 0.000160295 0.000215200 0.000322447 0.000357051 0.000428670 0.000662942 0.001136123 0.001408962 0.001878134 0.002042845 0.003004816 0.003197851 0.003542287 0.003786483 0.004670274 0.006159858 0.006707353 0.008597171 0.009873320 0.011275515 0.012193471 0.015805909 0.017623228 0.018822952 0.020858200 0.024673179 0.026358341 0.027662316 0.028972106 0.032269631 0.032871498 0.034292059 0.035272875 0.038919727 0.041529340 0.046198383 0.047553445 0.049207278 0.050020040 0.050279531 0.050930926 0.051205101 0.052349945 0.054171257 0.055927616 0.059864007 0.063264482 0.065519995 0.069954063 0.070587253 0.072832489 0.074733462 0.075584257 0.077958090 0.079223698 0.081216566 0.082207819 0.085847089 0.089910662 0.097947628 0.101434437 0.105050207 0.110295127 0.112868949 0.113699132 0.113813065 0.122788910 0.129249260 0.134068178 0.136709763 0.138416549 0.141394164 0.153333236 0.154505374 0.157047551 0.159707422 0.161378329 0.175746543 0.178253392 0.183194379 0.194898329 0.203091798 0.212267395 0.216997359 0.221060494 0.238383118 0.250431306 0.255497112 0.293012930 0.311582860 0.334097809 0.381040919 0.418518159 0.469608596 0.504073423 0.523494020 0.566173308 0.584724109 0.618851731 0.624480301 0.679513289 0.728647478 0.741578336 0.756190981 0.761727253 0.765603980 0.769752966 0.775997330 0.777082152 0.784024840 0.784756728 0.803803981 0.808102521 0.815264808 0.820188646 0.836135158 0.843936101 0.845030405 0.858852480 0.864861781 0.895145705 0.899009246 0.901341185 0.908171544 0.910789630 0.914585318 0.927021193 0.977223474 1.372521604 1.468213894</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="-0.62482134" y3="-2.21193133" z3="3.21858152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44330807" y3="-1.75340983" z3="2.22770878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57514831" y3="-3.30949103" z3="3.09747072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21012007" y3="-1.91116462" z3="3.87837421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96201099" y3="-1.76703954" z3="3.80498266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13189858" y3="-2.25970189" z3="4.77760103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78980843" y3="-2.10862514" z3="3.15471634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.06289629" y3="-0.25177741" z3="3.99194337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04497473" y3="0.24020635" z3="2.99731088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.16336462" y3="0.1034404" z3="4.53111707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30556812" y3="0.1851043" z3="4.77677686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.21590038" y3="-0.16871691" z3="4.25990776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34982627" y3="1.28777478" z3="4.83250371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.32471328" y3="-0.41489337" z3="6.19059892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29479276" y3="-0.39849037" z3="8.49167864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10673422" y3="-1.13104355" z3="8.65609621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3605463" y3="0.34745611" z3="9.31593775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94460751" y3="-1.12745105" z3="8.63433218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85429927" y3="-1.54981858" z3="9.65745729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11987168" y3="-0.39292283" z3="8.52877376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74402451" y3="-2.24136724" z3="7.60924866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82045688" y3="-1.8006224" z3="6.59918385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58348327" y3="-2.95841462" z3="7.68015341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58676419" y3="-2.98032731" z3="7.74296283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.66306795" y3="-3.43304963" z3="8.75128384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41693332" y3="-2.2503062" z3="7.67523149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.78106253" y3="-4.06503241" z3="6.68468914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.73368027" y3="-3.63557913" z3="5.66796471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75485053" y3="-4.57718988" z3="6.79340711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.01387787" y3="-4.82958253" z3="6.75296556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04891703" y3="-1.42025997" z3="6.39283409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5369161" y3="0.2337759" z3="7.15330387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84965126" y3="1.02409277" z3="6.82213267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33120233" y3="2.56037991" z3="7.32516509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22906367" y3="3.08755858" z3="7.6980661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65635395" y3="1.81610973" z3="6.57691893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68034868" y3="3.28024514" z3="6.80419528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57501511" y3="1.87706692" z3="8.46328584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30297058" y3="2.63087288" z3="9.22931416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24831816" y3="1.15894149" z3="8.96955248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31322463" y3="1.12230989" z3="8.01170232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.55847553" y3="0.42053558" z3="7.19429483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93210105" y3="0.50453375" z3="8.84157356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.21237146" y3="2.06599506" z3="7.56359649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30623004" y3="2.79049655" z3="6.583147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44235442" y3="2.28176892" z3="8.34784527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6248,-2.2119,3.2186;-.4433,-1.7534,2.2277;-.5751,-3.3095,3.0975;.2101,-1.9112,3.8784;-1.962,-1.767,3.805;-2.1319,-2.2597,4.7776;-2.7898,-2.1086,3.1547;-2.0629,-.2518,3.9919;-2.045,.2402,2.9973;-1.1634,.1034,4.5311;-3.3056,.1851,4.7768;-4.2159,-.1687,4.2599;-3.3498,1.2878,4.8325;-3.3247,-.4149,6.1906;-2.2948,-.3985,8.4917;-3.1067,-1.131,8.6561;-2.3605,.3475,9.3159;-.9446,-1.1275,8.6343;-.8543,-1.5498,9.6575;-.1199,-.3929,8.5288;-.744,-2.2414,7.6092;-.8205,-1.8006,6.5992;-1.5835,-2.9584,7.6802;.5868,-2.9803,7.743;.6631,-3.433,8.7513;1.4169,-2.2503,7.6752;.7811,-4.065,6.6847;.7337,-3.6356,5.668;1.7549,-4.5772,6.7934;-.0139,-4.8296,6.753;-4.0489,-1.4203,6.3928;-2.5369,.2338,7.1533;-1.8497,1.0241,6.8221;-7.3312,2.5604,7.3252;-8.2291,3.0876,7.6981;-7.6564,1.8161,6.5769;-6.6803,3.2802,6.8042;-6.575,1.8771,8.4633;-6.303,2.6309,9.2293;-7.2483,1.1589,8.9696;-5.3132,1.1223,8.0117;-5.5585,.4205,7.1943;-4.9321,.5045,8.8416;-4.2124,2.066,7.5636;-4.3062,2.7905,6.5831;-3.4424,2.2818,8.3478;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724076518931</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">0.001183686312 0.000223549093 0.024654002859 0.008513476539</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">-0.000751541 -0.000043683 0.000174802 0.000236110 0.000323173 0.000361758 0.000437966 0.000685791 0.001116302 0.001416105 0.001895511 0.002043621 0.003001037 0.003195656 0.003539588 0.003791901 0.004659382 0.006175431 0.006704479 0.008537922 0.009947491 0.011349236 0.012208962 0.015808425 0.017635004 0.018822538 0.020866740 0.024674938 0.026360092 0.027662033 0.028976797 0.032331965 0.032888460 0.034302103 0.035313059 0.038920042 0.041529538 0.046197085 0.047581835 0.049207733 0.050020687 0.050283539 0.050930793 0.051205708 0.052355659 0.054182658 0.055926131 0.059883928 0.063267328 0.065521767 0.069955800 0.070592426 0.072837029 0.074729241 0.075593048 0.078032771 0.079230284 0.081253945 0.082203722 0.085850517 0.089993857 0.097955126 0.101434726 0.105069280 0.110310531 0.112869961 0.113704292 0.113824126 0.122799772 0.129254672 0.134106968 0.136714879 0.138430791 0.141478770 0.153350334 0.154511122 0.157074587 0.159707401 0.161377741 0.175985343 0.178253103 0.183194985 0.194902493 0.203170203 0.212471223 0.217015627 0.221256205 0.238389225 0.250505126 0.255513702 0.293016237 0.311585626 0.334129983 0.381212445 0.418541843 0.469615117 0.504347629 0.523505496 0.566177163 0.584725704 0.619297132 0.624482526 0.679546870 0.728714980 0.741591942 0.756204416 0.761727927 0.765603986 0.769757413 0.776029096 0.777114404 0.784028561 0.784792070 0.803804953 0.808110123 0.815341604 0.820277498 0.836144025 0.843979943 0.845124912 0.858885321 0.864886271 0.895202415 0.899027561 0.901382618 0.908238703 0.910817445 0.914632360 0.927032931 0.978114022 1.373281920 1.468649299</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="-0.63603724" y3="-2.22221979" z3="3.21100292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44996551" y3="-1.76210204" z3="2.22206441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.59819709" y3="-3.31974885" z3="3.08571959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20251946" y3="-1.9327729" z3="3.87166746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96839202" y3="-1.76538736" z3="3.79923092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14384738" y3="-2.26030161" z3="4.76945588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80002714" y3="-2.09514781" z3="3.14733246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.05290016" y3="-0.24972688" z3="3.99261617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.02879743" y3="0.24633556" z3="3.00022297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.14967611" y3="0.09350359" z3="4.53397603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29178812" y3="0.19819097" z3="4.77792804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.2056331" y3="-0.14580651" z3="4.260156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32545767" y3="1.30141959" z3="4.83573592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.31679089" y3="-0.40398988" z3="6.19042508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29312783" y3="-0.39042936" z3="8.49493035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10483869" y3="-1.12360061" z3="8.65748575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35889906" y3="0.35352638" z3="9.32081955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94322085" y3="-1.11984388" z3="8.63481971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8511215" y3="-1.54270705" z3="9.65753079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11829712" y3="-0.38579779" z3="8.52792575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74594738" y3="-2.23369865" z3="7.60907765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82141224" y3="-1.79273015" z3="6.59896897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58742296" y3="-2.94836394" z3="7.68007685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58262929" y3="-2.97649916" z3="7.74274596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65908234" y3="-3.42585837" z3="8.75257152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41519478" y3="-2.24952399" z3="7.67098573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.77088392" y3="-4.065785" z3="6.68811773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.72291072" y3="-3.64010176" z3="5.66983644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.74300763" y3="-4.58107567" z3="6.79681685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.02681893" y3="-4.82711131" z3="6.76105544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0405966" y3="-1.41095255" z3="6.38820676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53502439" y3="0.24618395" z3="7.15838005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84653383" y3="1.03603996" z3="6.83001104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33032727" y3="2.54199681" z3="7.31867547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.23145121" y3="3.06907099" z3="7.68575568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65116421" y3="1.79145573" z3="6.57385929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67902477" y3="3.2597036" z3="6.79529499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57501675" y3="1.86741102" z3="8.46259195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30786774" y3="2.62555734" z3="9.22552253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24694456" y3="1.14963832" z3="8.97034044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30909117" y3="1.11593544" z3="8.01784604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54919292" y3="0.41032195" z3="7.20215973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92899499" y3="0.50298042" z3="8.85147706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20918982" y3="2.06142467" z3="7.56981717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30653727" y3="2.78814705" z3="6.59026233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44462299" y3="2.28289574" z3="8.35638882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.636,-2.2222,3.211;-.45,-1.7621,2.2221;-.5982,-3.3197,3.0857;.2025,-1.9328,3.8717;-1.9684,-1.7654,3.7992;-2.1438,-2.2603,4.7695;-2.8,-2.0951,3.1473;-2.0529,-.2497,3.9926;-2.0288,.2463,3.0002;-1.1497,.0935,4.534;-3.2918,.1982,4.7779;-4.2056,-.1458,4.2602;-3.3255,1.3014,4.8357;-3.3168,-.404,6.1904;-2.2931,-.3904,8.4949;-3.1048,-1.1236,8.6575;-2.3589,.3535,9.3208;-.9432,-1.1198,8.6348;-.8511,-1.5427,9.6575;-.1183,-.3858,8.5279;-.7459,-2.2337,7.6091;-.8214,-1.7927,6.599;-1.5874,-2.9484,7.6801;.5826,-2.9765,7.7427;.6591,-3.4259,8.7526;1.4152,-2.2495,7.671;.7709,-4.0658,6.6881;.7229,-3.6401,5.6698;1.743,-4.5811,6.7968;-.0268,-4.8271,6.7611;-4.0406,-1.411,6.3882;-2.535,.2462,7.1584;-1.8465,1.036,6.83;-7.3303,2.542,7.3187;-8.2315,3.0691,7.6858;-7.6512,1.7915,6.5739;-6.679,3.2597,6.7953;-6.575,1.8674,8.4626;-6.3079,2.6256,9.2255;-7.2469,1.1496,8.9703;-5.3091,1.1159,8.0178;-5.5492,.4103,7.2022;-4.929,.503,8.8515;-4.2092,2.0614,7.5698;-4.3065,2.7881,6.5903;-3.4446,2.2829,8.3564;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724127763862</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">0.000810603737 0.000187600575 0.025386087778 0.008514120035</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">-0.000388014 -0.000058720 0.000110069 0.000206164 0.000331809 0.000360210 0.000435873 0.000689839 0.001106756 0.001426813 0.001893504 0.002043915 0.003002297 0.003196107 0.003539547 0.003794788 0.004667538 0.006174151 0.006737800 0.008537822 0.009957130 0.011422226 0.012216161 0.015809852 0.017634838 0.018822063 0.020870089 0.024678123 0.026360137 0.027662005 0.028979751 0.032335136 0.032890036 0.034309146 0.035313573 0.038920720 0.041529600 0.046199353 0.047596225 0.049206042 0.050021077 0.050283177 0.050930559 0.051209399 0.052361441 0.054184877 0.055926429 0.059898511 0.063267327 0.065522480 0.069955987 0.070592596 0.072837203 0.074729156 0.075593051 0.078031083 0.079229155 0.081259568 0.082202081 0.085850213 0.089999144 0.097966784 0.101436122 0.105069823 0.110313210 0.112869678 0.113706266 0.113825061 0.122799534 0.129255433 0.134109425 0.136716337 0.138431430 0.141486103 0.153380936 0.154511689 0.157074454 0.159713908 0.161392357 0.176019184 0.178252905 0.183196948 0.194902214 0.203171010 0.212481783 0.217011234 0.221316106 0.238390616 0.250519803 0.255515922 0.293016659 0.311589920 0.334183798 0.381231993 0.418541588 0.469616426 0.504349527 0.523507031 0.566177154 0.584725942 0.619444005 0.624488761 0.679547289 0.728790187 0.741592312 0.756204189 0.761729396 0.765604805 0.769759376 0.776049445 0.777137449 0.784032969 0.784796958 0.803804918 0.808112689 0.815357115 0.820350379 0.836151948 0.843983922 0.845132105 0.858890953 0.864886362 0.895203607 0.899043280 0.901400370 0.908289543 0.910824962 0.914665684 0.927036785 0.978218338 1.373290034 1.468815275</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="-0.64978482" y3="-2.23431403" z3="3.20945973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4577979" y3="-1.77744459" z3="2.21970575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62358318" y3="-3.33254097" z3="3.08579067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19121366" y3="-1.9532496" z3="3.87036484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97767469" y3="-1.76294352" z3="3.79661477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.15969794" y3="-2.25587192" z3="4.76693781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81200455" y3="-2.08374129" z3="3.14402169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.04688402" y3="-0.24659825" z3="3.99016488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01962474" y3="0.24955976" z3="2.99780312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1398389" y3="0.08761544" z3="4.5303074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27954472" y3="0.21266913" z3="4.77833554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.19724277" y3="-0.12144555" z3="4.26168073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30235055" y3="1.3156703" z3="4.83762182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.30654995" y3="-0.39235582" z3="6.18948421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28736679" y3="-0.38539764" z3="8.49550439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10080413" y3="-1.11728989" z3="8.65541457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35300064" y3="0.35721228" z3="9.32260516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93916641" y3="-1.11790313" z3="8.63586724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84836705" y3="-1.54149881" z3="9.65845387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11253877" y3="-0.38558258" z3="8.52952049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.7441648" y3="-2.2318148" z3="7.60974567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81935326" y3="-1.79058858" z3="6.59973158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58673784" y3="-2.94508501" z3="7.68104309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58320495" y3="-2.97678368" z3="7.74328565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65998645" y3="-3.42388731" z3="8.75401046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41695811" y3="-2.25152859" z3="7.66888195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.76822887" y3="-4.06894929" z3="6.69118877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.71983875" y3="-3.64574551" z3="5.67199365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73948278" y3="-4.58587638" z3="6.80004649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.03080249" y3="-4.82846984" z3="6.76697523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02976323" y3="-1.40056009" z3="6.3831166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52559544" y3="0.25384247" z3="7.15963361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83851882" y3="1.04648796" z3="6.83564671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.33437043" y3="2.53148445" z3="7.31497637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.24598011" y3="3.04399672" z3="7.67802899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.63745668" y3="1.78366167" z3="6.55889184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.68660161" y3="3.26327123" z3="6.80520239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.58180523" y3="1.85532586" z3="8.46015744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3287873" y3="2.6108662" z3="9.23176762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.25157511" y3="1.12622009" z3="8.95639013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30603458" y3="1.1166219" z3="8.02088464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.53728178" y3="0.40667337" z3="7.20619332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92189108" y3="0.50854005" z3="8.85695765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.21323865" y3="2.07020356" z3="7.57415633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.3141459" y3="2.79677939" z3="6.59514368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44495552" y3="2.29122107" z3="8.35817972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6498,-2.2343,3.2095;-.4578,-1.7774,2.2197;-.6236,-3.3325,3.0858;.1912,-1.9532,3.8704;-1.9777,-1.7629,3.7966;-2.1597,-2.2559,4.7669;-2.812,-2.0837,3.144;-2.0469,-.2466,3.9902;-2.0196,.2496,2.9978;-1.1398,.0876,4.5303;-3.2795,.2127,4.7783;-4.1972,-.1214,4.2617;-3.3024,1.3157,4.8376;-3.3065,-.3924,6.1895;-2.2874,-.3854,8.4955;-3.1008,-1.1173,8.6554;-2.353,.3572,9.3226;-.9392,-1.1179,8.6359;-.8484,-1.5415,9.6585;-.1125,-.3856,8.5295;-.7442,-2.2318,7.6097;-.8194,-1.7906,6.5997;-1.5867,-2.9451,7.681;.5832,-2.9768,7.7433;.66,-3.4239,8.754;1.417,-2.2515,7.6689;.7682,-4.0689,6.6912;.7198,-3.6457,5.672;1.7395,-4.5859,6.8;-.0308,-4.8285,6.767;-4.0298,-1.4006,6.3831;-2.5256,.2538,7.1596;-1.8385,1.0465,6.8356;-7.3344,2.5315,7.315;-8.246,3.044,7.678;-7.6375,1.7837,6.5589;-6.6866,3.2633,6.8052;-6.5818,1.8553,8.4602;-6.3288,2.6109,9.2318;-7.2516,1.1262,8.9564;-5.306,1.1166,8.0209;-5.5373,.4067,7.2062;-4.9219,.5085,8.857;-4.2132,2.0702,7.5742;-4.3141,2.7968,6.5951;-3.445,2.2912,8.3582;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724128381334</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">0.001162676533 0.000236745706 0.023525054658 0.008511151857</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">-0.000412211 -0.000135245 0.000115469 0.000246874 0.000342715 0.000350832 0.000420840 0.000660494 0.001096529 0.001508948 0.001979249 0.002045042 0.003002299 0.003210300 0.003541348 0.003794948 0.004667966 0.006183250 0.006810687 0.008540021 0.009957391 0.011443021 0.012225858 0.015809764 0.017635832 0.018823380 0.020895626 0.024677748 0.026361132 0.027661968 0.028980925 0.032337561 0.032891593 0.034316468 0.035314357 0.038920885 0.041529676 0.046205631 0.047598135 0.049204190 0.050020909 0.050282985 0.050930413 0.051210482 0.052359951 0.054184943 0.055923391 0.059909447 0.063267346 0.065522526 0.069957010 0.070600187 0.072837860 0.074728285 0.075595104 0.078034059 0.079228455 0.081258544 0.082201309 0.085849995 0.090000776 0.097966946 0.101438162 0.105070157 0.110313027 0.112869523 0.113708514 0.113824984 0.122799609 0.129255150 0.134109934 0.136716668 0.138431973 0.141487527 0.153380252 0.154511200 0.157073531 0.159713529 0.161393263 0.176018020 0.178252605 0.183198236 0.194902638 0.203198634 0.212481987 0.217008271 0.221311707 0.238399022 0.250610503 0.255518868 0.293023073 0.311591090 0.334196927 0.381248294 0.418543984 0.469616239 0.504358582 0.523506755 0.566177002 0.584725947 0.619441088 0.624488584 0.679547366 0.728816820 0.741593067 0.756204828 0.761729436 0.765605035 0.769759351 0.776055952 0.777152125 0.784036291 0.784887177 0.803804845 0.808113901 0.815358498 0.820348959 0.836151992 0.843983774 0.845148461 0.858891027 0.864887158 0.895203560 0.899055864 0.901400593 0.908288883 0.910843321 0.914669586 0.927037255 0.978219553 1.373373583 1.468815791</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="-0.64247159" y3="-2.22707982" z3="3.20383137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4540131" y3="-1.76410901" z3="2.21648458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.61144379" y3="-3.3243297" z3="3.07398081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1980348" y3="-1.94559669" z3="3.86526046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97174175" y3="-1.76500553" z3="3.79464775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.15042895" y3="-2.26365462" z3="4.76252733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80507897" y3="-2.08645974" z3="3.14096488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.048005" y3="-0.25001682" z3="3.99558505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01938575" y3="0.25096554" z3="3.00575787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.14425402" y3="0.08574128" z3="4.54050483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28579383" y3="0.20007864" z3="4.78083597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.19954862" y3="-0.14150314" z3="4.26203347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.31749648" y3="1.30266926" z3="4.84050799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.31102195" y3="-0.40293486" z3="6.192378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29480835" y3="-0.38294091" z3="8.4995906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10481192" y3="-1.11767906" z3="8.66356167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3601382" y3="0.36053837" z3="9.32586989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94356803" y3="-1.11050047" z3="8.63495171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84793774" y3="-1.53348469" z3="9.65730653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11983728" y3="-0.37536317" z3="8.52552053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.74868177" y3="-2.22429596" z3="7.60855766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82373331" y3="-1.78330898" z3="6.5984067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.59149091" y3="-2.93727642" z3="7.67969794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57832461" y3="-2.96985632" z3="7.74158991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65525724" y3="-3.41683449" z3="8.75240875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.41271131" y3="-2.24530345" z3="7.66649569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.76133515" y3="-4.06250413" z3="6.68953612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.71302167" y3="-3.63947933" z3="5.67018077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7318579" y3="-4.58083409" z3="6.79801333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.03887331" y3="-4.82083657" z3="6.76590804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02476584" y3="-1.41628034" z3="6.38746978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54017092" y3="0.25465401" z3="7.16429471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85212897" y3="1.04572424" z3="6.83655613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32214072" y3="2.53545356" z3="7.31304937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22245505" y3="3.06579503" z3="7.67664537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.64296859" y3="1.78556245" z3="6.56779604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66637147" y3="3.25097707" z3="6.79165735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57240558" y3="1.86002934" z3="8.46024508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30569357" y3="2.61855389" z3="9.22350042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24780242" y3="1.14385326" z3="8.96638101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30688346" y3="1.10523201" z3="8.02006557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54753591" y3="0.39922458" z3="7.20482368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93030325" y3="0.49226391" z3="8.85585559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20370181" y3="2.04875685" z3="7.57403025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29919439" y3="2.77726171" z3="6.59519759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4454249" y3="2.27458958" z3="8.36742409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6425,-2.2271,3.2038;-.454,-1.7641,2.2165;-.6114,-3.3243,3.074;.198,-1.9456,3.8653;-1.9717,-1.765,3.7946;-2.1504,-2.2637,4.7625;-2.8051,-2.0865,3.141;-2.048,-.25,3.9956;-2.0194,.251,3.0058;-1.1443,.0857,4.5405;-3.2858,.2001,4.7808;-4.1995,-.1415,4.262;-3.3175,1.3027,4.8405;-3.311,-.4029,6.1924;-2.2948,-.3829,8.4996;-3.1048,-1.1177,8.6636;-2.3601,.3605,9.3259;-.9436,-1.1105,8.635;-.8479,-1.5335,9.6573;-.1198,-.3754,8.5255;-.7487,-2.2243,7.6086;-.8237,-1.7833,6.5984;-1.5915,-2.9373,7.6797;.5783,-2.9699,7.7416;.6553,-3.4168,8.7524;1.4127,-2.2453,7.6665;.7613,-4.0625,6.6895;.713,-3.6395,5.6702;1.7319,-4.5808,6.798;-.0389,-4.8208,6.7659;-4.0248,-1.4163,6.3875;-2.5402,.2547,7.1643;-1.8521,1.0457,6.8366;-7.3221,2.5355,7.313;-8.2225,3.0658,7.6766;-7.643,1.7856,6.5678;-6.6664,3.251,6.7917;-6.5724,1.86,8.4602;-6.3057,2.6186,9.2235;-7.2478,1.1439,8.9664;-5.3069,1.1052,8.0201;-5.5475,.3992,7.2048;-4.9303,.4923,8.8559;-4.2037,2.0488,7.574;-4.2992,2.7773,6.5952;-3.4454,2.2746,8.3674;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724164655995</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">0.001331470472 0.000236676177 0.032098806661 0.008512450411</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">-0.000475778 -0.000004140 0.000195105 0.000235151 0.000331603 0.000351141 0.000403063 0.000591595 0.001077081 0.001455699 0.001959709 0.002044752 0.003002266 0.003213977 0.003542135 0.003795808 0.004666771 0.006187852 0.006827359 0.008540195 0.009974268 0.011463340 0.012225927 0.015813288 0.017639762 0.018823568 0.020905455 0.024680743 0.026361739 0.027661998 0.028981432 0.032350776 0.032898086 0.034319834 0.035324659 0.038920950 0.041529755 0.046205688 0.047602087 0.049205966 0.050022298 0.050286893 0.050930425 0.051210976 0.052361953 0.054184714 0.055924122 0.059909952 0.063267339 0.065523078 0.069957062 0.070601298 0.072839252 0.074732382 0.075596262 0.078039645 0.079228817 0.081262697 0.082206639 0.085850819 0.090027567 0.097970788 0.101438281 0.105073824 0.110316698 0.112869789 0.113712830 0.113828147 0.122803740 0.129255507 0.134115047 0.136717269 0.138432758 0.141489999 0.153382925 0.154516826 0.157087925 0.159713416 0.161394023 0.176045457 0.178253842 0.183198176 0.194904006 0.203208097 0.212520582 0.217010216 0.221375580 0.238404921 0.250627619 0.255526362 0.293024761 0.311597430 0.334224852 0.381252376 0.418545485 0.469620750 0.504361428 0.523507560 0.566177260 0.584726292 0.619450045 0.624491261 0.679548120 0.728842017 0.741596536 0.756206236 0.761729696 0.765605316 0.769759688 0.776058468 0.777152237 0.784036469 0.784893789 0.803805035 0.808113846 0.815372024 0.820369731 0.836152071 0.843993640 0.845153657 0.858894092 0.864891611 0.895221085 0.899056908 0.901404374 0.908297843 0.910844378 0.914682624 0.927042398 0.978393147 1.373503822 1.468927032</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="-0.64484088" y3="-2.2296206" z3="3.19412457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4567104" y3="-1.76233901" z3="2.20856357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.61899359" y3="-3.32637329" z3="3.05866887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19852487" y3="-1.95532878" z3="3.85472021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97083423" y3="-1.76468589" z3="3.79059764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.15005501" y3="-2.26793406" z3="4.75619409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80686611" y3="-2.07852273" z3="3.13684035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03998297" y3="-0.25030346" z3="3.99971692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00567536" y3="0.25589896" z3="3.01265728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.13598588" y3="0.07824459" z3="4.54884448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27839475" y3="0.20289976" z3="4.78317538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.19302125" y3="-0.13431211" z3="4.26165724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30618477" y3="1.30610834" z3="4.84609763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.30819834" y3="-0.40127353" z3="6.19346914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29916784" y3="-0.37534925" z3="8.50516497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10703922" y3="-1.1120837" z3="8.67029752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36368006" y3="0.36698274" z3="9.33221902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94654684" y3="-1.10080115" z3="8.63531243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84693836" y3="-1.52418708" z3="9.65710694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12414776" y3="-0.36471715" z3="8.52363614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.75434073" y3="-2.21408272" z3="7.6079996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82824031" y3="-1.77249562" z3="6.59807448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.59894967" y3="-2.92476787" z3="7.67866098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57056396" y3="-2.96353235" z3="7.7401044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.64751749" y3="-3.4094673" z3="8.75134523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.40717169" y3="-2.24192152" z3="7.66279223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.74786036" y3="-4.05822011" z3="6.68932758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.6988545" y3="-3.63650336" z3="5.66946819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71673778" y3="-4.57983287" z3="6.79665276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.05482324" y3="-4.81355097" z3="6.76843611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01593414" y3="-1.41899346" z3="6.38571876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54943425" y3="0.26624249" z3="7.17199213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85777034" y3="1.0528315" z3="6.84333034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31559451" y3="2.52059086" z3="7.30670814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20830555" y3="3.06624805" z3="7.66603329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.64866124" y3="1.75994001" z3="6.57801742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65597456" y3="3.21887826" z3="6.7678805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5643248" y3="1.85833944" z3="8.46079852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29187838" y3="2.62634638" z3="9.21215109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.24026883" y3="1.15176251" z3="8.97987974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30327885" y3="1.09427514" z3="8.02517586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54780135" y3="0.38790408" z3="7.21218323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93311554" y3="0.48223165" z3="8.86422976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19280249" y3="2.02917539" z3="7.57658923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28949555" y3="2.76055556" z3="6.59721934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44694151" y3="2.26620044" z3="8.37805496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6448,-2.2296,3.1941;-.4567,-1.7623,2.2086;-.619,-3.3264,3.0587;.1985,-1.9553,3.8547;-1.9708,-1.7647,3.7906;-2.1501,-2.2679,4.7562;-2.8069,-2.0785,3.1368;-2.04,-.2503,3.9997;-2.0057,.2559,3.0127;-1.136,.0782,4.5488;-3.2784,.2029,4.7832;-4.193,-.1343,4.2617;-3.3062,1.3061,4.8461;-3.3082,-.4013,6.1935;-2.2992,-.3753,8.5052;-3.107,-1.1121,8.6703;-2.3637,.367,9.3322;-.9465,-1.1008,8.6353;-.8469,-1.5242,9.6571;-.1241,-.3647,8.5236;-.7543,-2.2141,7.608;-.8282,-1.7725,6.5981;-1.5989,-2.9248,7.6787;.5706,-2.9635,7.7401;.6475,-3.4095,8.7513;1.4072,-2.2419,7.6628;.7479,-4.0582,6.6893;.6989,-3.6365,5.6695;1.7167,-4.5798,6.7967;-.0548,-4.8136,6.7684;-4.0159,-1.419,6.3857;-2.5494,.2662,7.172;-1.8578,1.0528,6.8433;-7.3156,2.5206,7.3067;-8.2083,3.0662,7.666;-7.6487,1.7599,6.578;-6.656,3.2189,6.7679;-6.5643,1.8583,8.4608;-6.2919,2.6263,9.2122;-7.2403,1.1518,8.9799;-5.3033,1.0943,8.0252;-5.5478,.3879,7.2122;-4.9331,.4822,8.8642;-4.1928,2.0292,7.5766;-4.2895,2.7606,6.5972;-3.4469,2.2662,8.3781;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724218287752</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">0.001364459008 0.000228292447 0.037102811806 0.008513533783</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">-0.000502207 -0.000200795 0.000156666 0.000238782 0.000342932 0.000398166 0.000456532 0.000613275 0.001119924 0.001451741 0.001988325 0.002054848 0.003002777 0.003217948 0.003542626 0.003798769 0.004668968 0.006188139 0.006870404 0.008540544 0.010008022 0.011468119 0.012227109 0.015814498 0.017647816 0.018824390 0.020916343 0.024681830 0.026363213 0.027662060 0.028981385 0.032349835 0.032906883 0.034327028 0.035327783 0.038921098 0.041530367 0.046206462 0.047603015 0.049205764 0.050024347 0.050292731 0.050930232 0.051210853 0.052370817 0.054186595 0.055923349 0.059909169 0.063267282 0.065523848 0.069957289 0.070601484 0.072839331 0.074735211 0.075596903 0.078039869 0.079228515 0.081263189 0.082212523 0.085851534 0.090032164 0.097970682 0.101440250 0.105075658 0.110319122 0.112869751 0.113712685 0.113828869 0.122806609 0.129256944 0.134115899 0.136718161 0.138433771 0.141493847 0.153383285 0.154521260 0.157089681 0.159713606 0.161397519 0.176050725 0.178254340 0.183198421 0.194904089 0.203220986 0.212537593 0.217012444 0.221414435 0.238406266 0.250657955 0.255531951 0.293027179 0.311613667 0.334249900 0.381258591 0.418546183 0.469622374 0.504365498 0.523509510 0.566178505 0.584726947 0.619458653 0.624496320 0.679549249 0.728850056 0.741597311 0.756207181 0.761730155 0.765609951 0.769759891 0.776063104 0.777152845 0.784036696 0.784909177 0.803807051 0.808115253 0.815377240 0.820373674 0.836152249 0.844003234 0.845155345 0.858895729 0.864894012 0.895233588 0.899057205 0.901406944 0.908305337 0.910850204 0.914691163 0.927045055 0.978528371 1.373528072 1.469002729</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="-0.64674003" y3="-2.22988661" z3="3.18451112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.45985703" y3="-1.75810545" z3="2.20102834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6273725" y3="-3.32607347" z3="3.04264835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2008191" y3="-1.96403075" z3="3.84357159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96843359" y3="-1.76133738" z3="3.78769942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.146969" y3="-2.26818021" z3="4.75139494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80815799" y3="-2.06821291" z3="3.13518972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03058064" y3="-0.24769095" z3="4.00360704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.99209869" y3="0.26257192" z3="3.01897447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12618219" y3="0.0740838" z3="4.55608164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26859785" y3="0.20680515" z3="4.78595512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18119489" y3="-0.13055183" z3="4.26355957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29694752" y3="1.30866602" z3="4.84803456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.29948588" y3="-0.39674391" z3="6.19621002">
                           <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="-2.35939069" y3="0.37385651" z3="9.33656285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12239427" y3="-0.36385687" z3="8.52502243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.75906768" y3="-2.21116405" z3="7.60907196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83242836" y3="-1.76875513" z3="6.59946067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.64048112" y3="-3.41174539" z3="8.74989132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.402554" y3="-2.24648574" z3="7.66044039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.73477438" y3="-4.06005654" z3="6.68733288">
                           <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="1.70206043" y3="-4.58512287" z3="6.79224559">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.07045894" y3="-4.81255773" z3="6.76786094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00067568" y3="-1.41808115" z3="6.38671691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5476767" y3="0.27317685" z3="7.17672739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85661369" y3="1.06229286" z3="6.85008527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32058238" y3="2.49893407" z3="7.29895527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20989259" y3="3.05441562" z3="7.6527037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66039645" y3="1.7228372" z3="6.58874278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66182997" y3="3.18471606" z3="6.74154486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56234746" y3="1.86048319" z3="8.46208569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28813069" y3="2.64311093" z3="9.19773595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.23343128" y3="1.16179291" z3="8.99756009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29997787" y3="1.09427372" z3="8.03361356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54241991" y3="0.37893279" z3="7.22697218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92653535" y3="0.49123017" z3="8.87850519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19243827" y3="2.03041411" z3="7.57760441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29249191" y3="2.75741343" z3="6.59602661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44656243" y3="2.27288764" z3="8.37815218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6467,-2.2299,3.1845;-.4599,-1.7581,2.201;-.6274,-3.3261,3.0426;.2008,-1.964,3.8436;-1.9684,-1.7613,3.7877;-2.147,-2.2682,4.7514;-2.8082,-2.0682,3.1352;-2.0306,-.2477,4.0036;-1.9921,.2626,3.019;-1.1262,.0741,4.5561;-3.2686,.2068,4.786;-4.1812,-.1306,4.2636;-3.2969,1.3087,4.848;-3.2995,-.3967,6.1962;-2.2976,-.3687,8.5095;-3.107,-1.1035,8.6757;-2.3594,.3739,9.3366;-.9467,-1.0978,8.6374;-.8472,-1.5221,9.6587;-.1224,-.3639,8.525;-.7591,-2.2112,7.6091;-.8324,-1.7688,6.5995;-1.6062,-2.9188,7.6798;.5634,-2.9651,7.739;.6405,-3.4117,8.7499;1.4026,-2.2465,7.6604;.7348,-4.0601,6.6873;.685,-3.6377,5.6678;1.7021,-4.5851,6.7922;-.0705,-4.8126,6.7679;-4.0007,-1.4181,6.3867;-2.5477,.2732,7.1767;-1.8566,1.0623,6.8501;-7.3206,2.4989,7.299;-8.2099,3.0544,7.6527;-7.6604,1.7228,6.5887;-6.6618,3.1847,6.7415;-6.5623,1.8605,8.4621;-6.2881,2.6431,9.1977;-7.2334,1.1618,8.9976;-5.3,1.0943,8.0336;-5.5424,.3789,7.227;-4.9265,.4912,8.8785;-4.1924,2.0304,7.5776;-4.2925,2.7574,6.596;-3.4466,2.2729,8.3782;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724252493929</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">0.002274816184 0.000358282399 0.031608016482 0.008510240660</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">-0.000612542 -0.000069313 0.000144379 0.000234007 0.000344220 0.000413132 0.000427614 0.000622216 0.001174921 0.001498815 0.001988068 0.002054921 0.003002941 0.003218865 0.003542554 0.003807060 0.004670011 0.006191839 0.006986568 0.008549374 0.010069188 0.011475587 0.012227831 0.015816643 0.017658579 0.018828279 0.020938926 0.024681971 0.026367131 0.027662018 0.028981400 0.032349793 0.032913749 0.034325992 0.035334274 0.038921104 0.041530254 0.046206354 0.047603284 0.049205527 0.050026457 0.050299409 0.050930273 0.051211166 0.052371792 0.054187305 0.055925460 0.059905191 0.063267392 0.065524431 0.069958016 0.070601066 0.072839581 0.074734858 0.075597200 0.078045991 0.079229283 0.081268502 0.082212222 0.085851988 0.090036713 0.097975217 0.101444767 0.105077133 0.110323182 0.112870037 0.113713524 0.113832444 0.122816508 0.129259503 0.134121756 0.136718514 0.138433605 0.141493118 0.153383609 0.154528549 0.157097189 0.159714917 0.161404596 0.176053577 0.178256267 0.183199827 0.194904589 0.203276289 0.212547288 0.217010503 0.221459353 0.238411170 0.250677937 0.255537887 0.293037710 0.311633996 0.334368019 0.381260617 0.418550025 0.469630774 0.504388403 0.523514410 0.566178822 0.584728396 0.619491341 0.624511122 0.679551379 0.728850952 0.741601025 0.756208784 0.761732394 0.765618081 0.769759864 0.776063961 0.777153108 0.784036659 0.784918665 0.803808398 0.808116224 0.815389457 0.820377575 0.836153666 0.844039138 0.845158952 0.858909154 0.864897100 0.895276342 0.899057887 0.901409638 0.908311666 0.910851731 0.914715135 0.927048341 0.978868515 1.373589778 1.469200463</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="-0.6492986" y3="-2.22847448" z3="3.17644351">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46451305" y3="-1.7524823" z3="2.19456382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63147453" y3="-3.32335779" z3="3.02937871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19969904" y3="-1.96658941" z3="3.83437474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9681055" y3="-1.76128062" z3="3.78540648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14528635" y3="-2.27259902" z3="4.7469503">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8096153" y3="-2.06282496" z3="3.13323307">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02619485" y3="-0.24903509" z3="4.0090847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98469333" y3="0.26582252" z3="3.02702295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12142959" y3="0.06764647" z3="4.56392469">
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                        </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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.948561" y3="-1.08877663" z3="8.63817656">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55392811" y3="-2.96017621" z3="7.73629672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.629495" y3="-3.40679732" z3="8.74727266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39607982" y3="-2.24519024" z3="7.65716851">
                           <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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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.08818284" y3="-4.80560235" z3="6.76731002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9934352" y3="-1.42153956" z3="6.39024281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55576514" y3="0.28474972" z3="7.18656783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86070988" y3="1.06753607" z3="6.85699351">
                           <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="-8.1965152" y3="3.05058993" z3="7.63471274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65825588" y3="1.697859" z3="6.59163544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64719025" y3="3.15310804" z3="6.72011646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55454209" y3="1.85773909" z3="8.45985859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27923842" y3="2.64975576" z3="9.18643222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22804707" y3="1.16637841" z3="9.0035607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29326104" y3="1.08385624" z3="8.03950647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.53886448" y3="0.364018" z3="7.23781193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92470826" y3="0.48581042" z3="8.88994327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17981254" y3="2.01093083" z3="7.57766947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28283807" y3="2.73792931" z3="6.59313179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44494617" y3="2.26790724" z3="8.38489947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6493,-2.2285,3.1764;-.4645,-1.7525,2.1946;-.6315,-3.3234,3.0294;.1997,-1.9666,3.8344;-1.9681,-1.7613,3.7854;-2.1453,-2.2726,4.747;-2.8096,-2.0628,3.1332;-2.0262,-.249,4.0091;-1.9847,.2658,3.027;-1.1214,.0676,4.5639;-3.2638,.2078,4.7917;-4.1794,-.1244,4.268;-3.2872,1.3111,4.8577;-3.2972,-.3964,6.2008;-2.3,-.36,8.5174;-3.1082,-1.0954,8.6867;-2.3587,.3825,9.3444;-.9486,-1.0888,8.6382;-.8448,-1.5149,9.6583;-.1248,-.3545,8.5239;-.7653,-2.2004,7.6072;-.8358,-1.7556,6.5984;-1.6159,-2.9041,7.6754;.5539,-2.9602,7.7363;.6295,-3.4068,8.7473;1.3961,-2.2452,7.6572;.7197,-4.0562,6.685;.6699,-3.6343,5.6653;1.6852,-4.5847,6.7889;-.0882,-4.8056,6.7673;-3.9934,-1.4215,6.3902;-2.5558,.2847,7.1866;-1.8607,1.0675,6.857;-7.3114,2.4829,7.2888;-8.1965,3.0506,7.6347;-7.6583,1.6979,6.5916;-6.6472,3.1531,6.7201;-6.5545,1.8577,8.4599;-6.2792,2.6498,9.1864;-7.228,1.1664,9.0036;-5.2933,1.0839,8.0395;-5.5389,.364,7.2378;-4.9247,.4858,8.8899;-4.1798,2.0109,7.5777;-4.2828,2.7379,6.5931;-3.4449,2.2679,8.3849;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724290503458</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">0.002407090631 0.000382926038 0.029488164720 0.008511989057</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">-0.000872427 -0.000075672 0.000142624 0.000234132 0.000349369 0.000409817 0.000427622 0.000622306 0.001195172 0.001520297 0.001996319 0.002055085 0.003006698 0.003219312 0.003546430 0.003813615 0.004700240 0.006220162 0.007155510 0.008560335 0.010155951 0.011474707 0.012233021 0.015816472 0.017669371 0.018834707 0.020986046 0.024682265 0.026370575 0.027662064 0.028981562 0.032350636 0.032915475 0.034326628 0.035342253 0.038921145 0.041530594 0.046208320 0.047603707 0.049205473 0.050029485 0.050300794 0.050930451 0.051213390 0.052373184 0.054187592 0.055937759 0.059904411 0.063268329 0.065526256 0.069959451 0.070603787 0.072839830 0.074735994 0.075598409 0.078052932 0.079234487 0.081268144 0.082213553 0.085852669 0.090037064 0.097983157 0.101455880 0.105076993 0.110325078 0.112871583 0.113722198 0.113843588 0.122831862 0.129263668 0.134128525 0.136718915 0.138433894 0.141502382 0.153385956 0.154531006 0.157098638 0.159718787 0.161413602 0.176063425 0.178259192 0.183205859 0.194904404 0.203269335 0.212567078 0.217015053 0.221466663 0.238415334 0.250729563 0.255543373 0.293050706 0.311641783 0.334539466 0.381294586 0.418557708 0.469635527 0.504415252 0.523524234 0.566179943 0.584730903 0.619512283 0.624533583 0.679554087 0.728860818 0.741604156 0.756213449 0.761734640 0.765626624 0.769760163 0.776064083 0.777165694 0.784037080 0.784958666 0.803810954 0.808119032 0.815407001 0.820381555 0.836156606 0.844073163 0.845163061 0.858932165 0.864900977 0.895309866 0.899060554 0.901414785 0.908314803 0.910884644 0.914745417 0.927050532 0.979242131 1.373602070 1.469354177</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="-0.65723842" y3="-2.23729455" z3="3.17351706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46831799" y3="-1.76216343" z3="2.19191198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65175073" y3="-3.33313487" z3="3.0256582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19622154" y3="-1.98525585" z3="3.83056331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97151448" y3="-1.75667188" z3="3.78431372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.15294561" y3="-2.26693957" z3="4.74579105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81715968" y3="-2.04996403" z3="3.13310725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01568384" y3="-0.24337275" z3="4.00860166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96983877" y3="0.27189894" z3="3.02684709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10783312" y3="0.06472867" z3="4.56364396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24960705" y3="0.22265716" z3="4.7915102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16635811" y3="-0.10325442" z3="4.26788877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26639843" y3="1.32506058" z3="4.85703539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.28647821" y3="-0.383282" z3="6.19995576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29423525" y3="-0.35422748" z3="8.51815214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10558434" y3="-1.08645719" z3="8.68576251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35090872" y3="0.38750581" z3="9.34592801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94588441" y3="-1.08882957" z3="8.63999481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84548814" y3="-1.51658631" z3="9.65987035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11888982" y3="-0.35792044" z3="8.52785325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.76558271" y3="-2.2000987" z3="7.60815054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83435828" y3="-1.75421646" z3="6.59972693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.61843745" y3="-2.90109935" z3="7.6753221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55112365" y3="-2.96434373" z3="7.7367812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.62570617" y3="-3.41162223" z3="8.74759256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3957396" y3="-2.25226279" z3="7.65749164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.71259595" y3="-4.06057722" z3="6.68503707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.66301753" y3="-3.63823721" z3="5.66546965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.67657126" y3="-4.59213719" z3="6.7876973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.09747947" y3="-4.80755986" z3="6.76783095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98352657" y3="-1.40828911" z3="6.38614764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54594591" y3="0.2925923" z3="7.18758506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8520217" y3="1.07951732" z3="6.86289207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32118238" y3="2.46145597" z3="7.28540472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20548324" y3="3.02948901" z3="7.62840657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66863179" y3="1.66837084" z3="6.60006122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66301141" y3="3.12793405" z3="6.70591231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55706312" y3="1.8525328" z3="8.46050579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28391214" y3="2.65169618" z3="9.1768841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.22275103" y3="1.16324887" z3="9.01367099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29209819" y3="1.08557513" z3="8.04412393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.53084447" y3="0.36062356" z3="7.24574472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91917123" y3="0.4948712" z3="8.89728297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18643599" y3="2.02073778" z3="7.57865855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29522134" y3="2.74515459" z3="6.59378544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44967098" y3="2.28060362" z3="8.38181577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6572,-2.2373,3.1735;-.4683,-1.7622,2.1919;-.6518,-3.3331,3.0257;.1962,-1.9853,3.8306;-1.9715,-1.7567,3.7843;-2.1529,-2.2669,4.7458;-2.8172,-2.05,3.1331;-2.0157,-.2434,4.0086;-1.9698,.2719,3.0268;-1.1078,.0647,4.5636;-3.2496,.2227,4.7915;-4.1664,-.1033,4.2679;-3.2664,1.3251,4.857;-3.2865,-.3833,6.2;-2.2942,-.3542,8.5182;-3.1056,-1.0865,8.6858;-2.3509,.3875,9.3459;-.9459,-1.0888,8.64;-.8455,-1.5166,9.6599;-.1189,-.3579,8.5279;-.7656,-2.2001,7.6082;-.8344,-1.7542,6.5997;-1.6184,-2.9011,7.6753;.5511,-2.9643,7.7368;.6257,-3.4116,8.7476;1.3957,-2.2523,7.6575;.7126,-4.0606,6.685;.663,-3.6382,5.6655;1.6766,-4.5921,6.7877;-.0975,-4.8076,6.7678;-3.9835,-1.4083,6.3861;-2.5459,.2926,7.1876;-1.852,1.0795,6.8629;-7.3212,2.4615,7.2854;-8.2055,3.0295,7.6284;-7.6686,1.6684,6.6001;-6.663,3.1279,6.7059;-6.5571,1.8525,8.4605;-6.2839,2.6517,9.1769;-7.2228,1.1632,9.0137;-5.2921,1.0856,8.0441;-5.5308,.3606,7.2457;-4.9192,.4949,8.8973;-4.1864,2.0207,7.5787;-4.2952,2.7452,6.5938;-3.4497,2.2806,8.3818;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724296069554</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">0.001769699469 0.000290943302 0.039895605582 0.008513990322</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">-0.001099608 -0.000156225 0.000155877 0.000273981 0.000357848 0.000414557 0.000530315 0.000663037 0.001197929 0.001526696 0.002050534 0.002079000 0.003021624 0.003223142 0.003569407 0.003821875 0.004801111 0.006278273 0.007165131 0.008559395 0.010165018 0.011481214 0.012254608 0.015816577 0.017667995 0.018832898 0.021033631 0.024681641 0.026372143 0.027662017 0.028981544 0.032351086 0.032917279 0.034335915 0.035343168 0.038921058 0.041531066 0.046208959 0.047610070 0.049203808 0.050029737 0.050300757 0.050930260 0.051215907 0.052387636 0.054187260 0.055949612 0.059902373 0.063268113 0.065529309 0.069963192 0.070647991 0.072842516 0.074740961 0.075600150 0.078057286 0.079239599 0.081270094 0.082215392 0.085852824 0.090038368 0.097991961 0.101457220 0.105079985 0.110325048 0.112873164 0.113749877 0.113856429 0.122838691 0.129264636 0.134132627 0.136719122 0.138433711 0.141528553 0.153390660 0.154531235 0.157097762 0.159718319 0.161413197 0.176085095 0.178259377 0.183208322 0.194904843 0.203297227 0.212569530 0.217041149 0.221481183 0.238431142 0.250910290 0.255543264 0.293050417 0.311652701 0.334594017 0.381389953 0.418560100 0.469635125 0.504428085 0.523524090 0.566179885 0.584731309 0.619517957 0.624538350 0.679555176 0.728965407 0.741604808 0.756214152 0.761736119 0.765626648 0.769760589 0.776081785 0.777211945 0.784041354 0.785257042 0.803810926 0.808118675 0.815416029 0.820388512 0.836160434 0.844077328 0.845163316 0.858945463 0.864901234 0.895312648 0.899072084 0.901416822 0.908319280 0.910960882 0.914755759 0.927051871 0.979261500 1.373614075 1.469355237</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="-0.65790095" y3="-2.23335414" z3="3.16649398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47304877" y3="-1.75657999" z3="2.18497093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65203794" y3="-3.3278927" z3="3.01602185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19701906" y3="-1.9822734" z3="3.82086241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96901836" y3="-1.75460361" z3="3.78327153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14746248" y3="-2.26738273" z3="4.74374525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81639842" y3="-2.04519328" z3="3.13373617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01107509" y3="-0.24263796" z3="4.01227057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96316474" y3="0.27512414" z3="3.03205999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10362128" y3="0.06232662" z3="4.56912076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24455912" y3="0.22405024" z3="4.79502335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16124313" y3="-0.10110222" z3="4.27109014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26041386" y3="1.32635187" z3="4.8603264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.28224461" y3="-0.38075551" z3="6.20367508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29331575" y3="-0.34901154" z3="8.52284259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10631234" y3="-1.07900404" z3="8.69231447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34694871" y3="0.3936058" z3="9.34998952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94670208" y3="-1.08675455" z3="8.6423187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84606589" y3="-1.51600458" z3="9.66145846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1182911" y3="-0.35753318" z3="8.52995923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.77074143" y3="-2.19687784" z3="7.6084339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83759865" y3="-1.74888604" z3="6.60081533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.62654552" y3="-2.89443963" z3="7.6739726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5426845" y3="-2.96676376" z3="7.73534453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.6152888" y3="-3.41690322" z3="8.74499986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.39034043" y3="-2.25811227" z3="7.65779334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.69890337" y3="-4.06092871" z3="6.68070857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.65082673" y3="-3.63559476" z3="5.66234118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66044323" y3="-4.59724668" z3="6.78160165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11470296" y3="-4.80426995" z3="6.7617776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97688916" y3="-1.40694092" z3="6.38956441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54480009" y3="0.29733365" z3="7.19212194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84950289" y3="1.0826525" z3="6.86691217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32233408" y3="2.43897786" z3="7.27453269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20977754" y3="3.01225489" z3="7.60667782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66740814" y3="1.62847523" z3="6.60397921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66425292" y3="3.0954875" z3="6.68221618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55430564" y3="1.85593217" z3="8.4608907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2879843" y3="2.67174626" z3="9.16562419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21646086" y3="1.16948915" z3="9.02494674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28332172" y3="1.08916216" z3="8.05602942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51881959" y3="0.3512888" z3="7.26671732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.90712146" y3="0.51105139" z3="8.91752333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18124903" y3="2.0226659" z3="7.57984517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29511112" y3="2.7414613" z3="6.59144361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4407232" y3="2.288066" z3="8.37952341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6579,-2.2334,3.1665;-.473,-1.7566,2.185;-.652,-3.3279,3.016;.197,-1.9823,3.8209;-1.969,-1.7546,3.7833;-2.1475,-2.2674,4.7437;-2.8164,-2.0452,3.1337;-2.0111,-.2426,4.0123;-1.9632,.2751,3.0321;-1.1036,.0623,4.5691;-3.2446,.2241,4.795;-4.1612,-.1011,4.2711;-3.2604,1.3264,4.8603;-3.2822,-.3808,6.2037;-2.2933,-.349,8.5228;-3.1063,-1.079,8.6923;-2.3469,.3936,9.35;-.9467,-1.0868,8.6423;-.8461,-1.516,9.6615;-.1183,-.3575,8.53;-.7707,-2.1969,7.6084;-.8376,-1.7489,6.6008;-1.6265,-2.8944,7.674;.5427,-2.9668,7.7353;.6153,-3.4169,8.745;1.3903,-2.2581,7.6578;.6989,-4.0609,6.6807;.6508,-3.6356,5.6623;1.6604,-4.5972,6.7816;-.1147,-4.8043,6.7618;-3.9769,-1.4069,6.3896;-2.5448,.2973,7.1921;-1.8495,1.0827,6.8669;-7.3223,2.439,7.2745;-8.2098,3.0123,7.6067;-7.6674,1.6285,6.604;-6.6643,3.0955,6.6822;-6.5543,1.8559,8.4609;-6.288,2.6717,9.1656;-7.2165,1.1695,9.0249;-5.2833,1.0892,8.056;-5.5188,.3513,7.2667;-4.9071,.5111,8.9175;-4.1812,2.0227,7.5798;-4.2951,2.7415,6.5914;-3.4407,2.2881,8.3795;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724313637863</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">0.002288025331 0.000422048251 0.028839455873 0.008512822746</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">-0.001077639 -0.000337279 0.000154578 0.000293075 0.000388091 0.000456834 0.000555202 0.000708272 0.001197896 0.001534764 0.002053066 0.002086530 0.003020493 0.003232807 0.003582065 0.003819700 0.004848556 0.006349637 0.007170739 0.008563724 0.010169515 0.011504850 0.012277027 0.015816642 0.017667542 0.018840831 0.021074713 0.024681837 0.026374692 0.027662322 0.028981596 0.032351877 0.032925164 0.034354507 0.035343515 0.038921898 0.041530974 0.046209488 0.047612544 0.049204119 0.050029878 0.050301970 0.050930109 0.051215470 0.052390035 0.054187010 0.055953517 0.059943815 0.063268133 0.065532329 0.069964379 0.070733108 0.072847744 0.074747978 0.075601198 0.078058342 0.079242267 0.081280872 0.082217668 0.085859227 0.090038158 0.097993778 0.101458778 0.105081008 0.110327961 0.112873428 0.113774743 0.113869346 0.122839970 0.129264539 0.134133636 0.136721717 0.138434939 0.141555434 0.153394315 0.154533987 0.157098463 0.159718136 0.161414682 0.176128026 0.178261197 0.183208825 0.194904847 0.203484852 0.212581151 0.217073837 0.221507036 0.238471288 0.251521458 0.255544188 0.293059309 0.311705228 0.334593958 0.381550112 0.418560640 0.469638108 0.504429201 0.523526373 0.566179916 0.584732139 0.619524816 0.624538201 0.679555330 0.729006940 0.741604819 0.756214300 0.761736185 0.765626999 0.769762285 0.776125932 0.777298099 0.784050112 0.785505114 0.803812241 0.808121454 0.815416045 0.820391490 0.836163554 0.844081406 0.845236169 0.858946779 0.864902229 0.895312835 0.899156153 0.901417709 0.908339646 0.911175287 0.914760805 0.927052951 0.979287465 1.373614061 1.469422981</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="-0.66347483" y3="-2.23514758" z3="3.16139528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47905579" y3="-1.75545352" z3="2.18145245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66543047" y3="-3.32971058" z3="3.00683246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19604769" y3="-1.99199222" z3="3.8139352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97042144" y3="-1.75086064" z3="3.78357288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14819231" y3="-2.26431063" z3="4.74382327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82158784" y3="-2.03639508" z3="3.13649356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.004861" y3="-0.23904608" z3="4.01478768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95563315" y3="0.27958812" z3="3.03514667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09511311" y3="0.06081273" z3="4.57092769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23526177" y3="0.23292472" z3="4.79935816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1549066" y3="-0.08706275" z3="4.27653389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24562408" y3="1.33552002" z3="4.865288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27457953" y3="-0.37163448" z3="6.20790946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28560181" y3="-0.33808246" z3="8.52776158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.10175888" y3="-1.06374454" z3="8.70084466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33370118" y3="0.40683906" z3="9.3531195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9422575" y3="-1.08269495" z3="8.64534431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84235506" y3="-1.51267851" z3="9.66431952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11007727" y3="-0.35762605" z3="8.53173327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.77394562" y3="-2.19347383" z3="7.61070387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83987438" y3="-1.74449062" z3="6.60350306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.63367566" y3="-2.88624135" z3="7.67706912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53536882" y3="-2.97084184" z3="7.7345106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.60681901" y3="-3.42331607" z3="8.74320635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38697364" y3="-2.26677748" z3="7.65705124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.68366135" y3="-4.0637346" z3="6.67728017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.63661603" y3="-3.63589425" z3="5.65989273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.64215837" y3="-4.60597614" z3="6.77554911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.13437698" y3="-4.8023351" z3="6.75785727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97299733" y3="-1.39621235" z3="6.3943058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53677861" y3="0.30678399" z3="7.19631766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84268873" y3="1.09302408" z3="6.87122316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.32300927" y3="2.41457251" z3="7.26413761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21236397" y3="2.98606177" z3="7.58929801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.66408685" y3="1.59963577" z3="6.60240272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66807547" y3="3.0680006" z3="6.66708294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55487813" y3="1.84759044" z3="8.45653922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29361772" y3="2.66874263" z3="9.15219167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.21369854" y3="1.16496541" z3="9.02577454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27800345" y3="1.08671484" z3="8.06242665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.5054446" y3="0.34040517" z3="7.27953478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.90032153" y3="0.52005931" z3="8.93022713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1812192" y3="2.0252769" z3="7.58123631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.30098857" y3="2.73993006" z3="6.59021177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.44167551" y3="2.2987418" z3="8.37777527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6635,-2.2351,3.1614;-.4791,-1.7555,2.1815;-.6654,-3.3297,3.0068;.196,-1.992,3.8139;-1.9704,-1.7509,3.7836;-2.1482,-2.2643,4.7438;-2.8216,-2.0364,3.1365;-2.0049,-.239,4.0148;-1.9556,.2796,3.0351;-1.0951,.0608,4.5709;-3.2353,.2329,4.7994;-4.1549,-.0871,4.2765;-3.2456,1.3355,4.8653;-3.2746,-.3716,6.2079;-2.2856,-.3381,8.5278;-3.1018,-1.0637,8.7008;-2.3337,.4068,9.3531;-.9423,-1.0827,8.6453;-.8424,-1.5127,9.6643;-.1101,-.3576,8.5317;-.7739,-2.1935,7.6107;-.8399,-1.7445,6.6035;-1.6337,-2.8862,7.6771;.5354,-2.9708,7.7345;.6068,-3.4233,8.7432;1.387,-2.2668,7.6571;.6837,-4.0637,6.6773;.6366,-3.6359,5.6599;1.6422,-4.606,6.7755;-.1344,-4.8023,6.7579;-3.973,-1.3962,6.3943;-2.5368,.3068,7.1963;-1.8427,1.093,6.8712;-7.323,2.4146,7.2641;-8.2124,2.9861,7.5893;-7.6641,1.5996,6.6024;-6.6681,3.068,6.6671;-6.5549,1.8476,8.4565;-6.2936,2.6687,9.1522;-7.2137,1.165,9.0258;-5.278,1.0867,8.0624;-5.5054,.3404,7.2795;-4.9003,.5201,8.9302;-4.1812,2.0253,7.5812;-4.301,2.7399,6.5902;-3.4417,2.2987,8.3778;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724330077729</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">0.001277064745 0.000318553610 0.040958421474 0.008515447088</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">-0.001174415 -0.000361856 0.000154331 0.000295094 0.000396802 0.000466100 0.000606659 0.000772921 0.001198359 0.001571760 0.002057183 0.002088896 0.003020305 0.003240481 0.003602952 0.003819211 0.004905451 0.006396631 0.007235186 0.008617147 0.010189307 0.011517035 0.012306129 0.015817224 0.017668690 0.018853108 0.021128170 0.024681620 0.026382468 0.027662501 0.028981596 0.032354091 0.032927991 0.034356371 0.035343470 0.038924422 0.041530856 0.046210235 0.047612792 0.049204084 0.050029626 0.050301729 0.050930054 0.051217358 0.052393406 0.054195128 0.055953864 0.059955972 0.063268119 0.065534046 0.069964718 0.070887159 0.072858293 0.074747568 0.075601210 0.078059035 0.079242241 0.081300385 0.082218891 0.085874172 0.090040807 0.097993304 0.101465600 0.105080914 0.110328772 0.112873466 0.113798930 0.113877945 0.122839681 0.129265344 0.134133427 0.136725621 0.138435629 0.141552508 0.153405653 0.154533862 0.157097551 0.159718958 0.161415340 0.176132586 0.178266845 0.183211028 0.194905016 0.203631513 0.212603874 0.217071981 0.221503932 0.238470799 0.251717868 0.255546491 0.293076987 0.311757489 0.334600282 0.381801273 0.418569919 0.469647060 0.504477825 0.523533689 0.566179912 0.584732710 0.619580365 0.624541259 0.679556127 0.729044520 0.741605006 0.756214192 0.761736243 0.765627097 0.769765472 0.776154501 0.777389222 0.784063887 0.785628825 0.803812573 0.808127027 0.815417319 0.820421950 0.836188563 0.844104043 0.845416071 0.858948200 0.864902690 0.895313696 0.899160742 0.901417567 0.908366403 0.911284081 0.914762053 0.927066066 0.979348515 1.373611512 1.469554922</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="-0.66442651" y3="-2.23188274" z3="3.1558551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4811456" y3="-1.75022078" z3="2.17605781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6676717" y3="-3.32618059" z3="2.99912699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19635159" y3="-1.99088522" z3="3.80665134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9697885" y3="-1.74735906" z3="3.78220081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14720767" y3="-2.26467574" z3="4.74081602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82268745" y3="-2.02865772" z3="3.1353713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00181097" y3="-0.23591462" z3="4.01919541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95048276" y3="0.28675216" z3="3.0417161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09229611" y3="0.06046912" z3="4.57791577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23325594" y3="0.23354531" z3="4.80336125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15033462" y3="-0.09011554" z3="4.28041768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24756756" y3="1.33518416" z3="4.86880446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27058811" y3="-0.37064852" z3="6.2119683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28399232" y3="-0.33324375" z3="8.53287518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09971355" y3="-1.05840457" z3="8.70873289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32934979" y3="0.4120171" z3="9.35789644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94128042" y3="-1.07884104" z3="8.64714877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83981522" y3="-1.50977862" z3="9.66551912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.10882091" y3="-0.35474969" z3="8.53265557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.77711088" y3="-2.18847639" z3="7.61106606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84073151" y3="-1.73755486" z3="6.60460907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.63988754" y3="-2.87718433" z3="7.67573931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52816287" y3="-2.97260599" z3="7.7330627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5973825" y3="-3.42848676" z3="8.74043001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.38351434" y3="-2.27298879" z3="7.65732595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.66951894" y3="-4.06317102" z3="6.67249799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.62439664" y3="-3.63179263" z3="5.65644985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.62462083" y3="-4.61174689" z3="6.76849912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.15311856" y3="-4.79685062" z3="6.75116876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9614052" y3="-1.39901515" z3="6.39824501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53835077" y3="0.31197681" z3="7.2017827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84336149" y3="1.09746942" z3="6.875595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3214192" y3="2.39317459" z3="7.25114798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21236937" y3="2.97140748" z3="7.56413202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.65984976" y3="1.55867735" z3="6.60614781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66611802" y3="3.03523582" z3="6.63927247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55004739" y3="1.85222507" z3="8.45571008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2925172" y3="2.69007227" z3="9.13642028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20562152" y3="1.17567727" z3="9.03904738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27216627" y3="1.08813699" z3="8.07255111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49710881" y3="0.33513332" z3="7.29577959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.89765526" y3="0.52939169" z3="8.94627649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17452513" y3="2.02150287" z3="7.5852182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29619484" y3="2.73487043" z3="6.59317387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4361221" y3="2.29896861" z3="8.38225311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6644,-2.2319,3.1559;-.4811,-1.7502,2.1761;-.6677,-3.3262,2.9991;.1964,-1.9909,3.8067;-1.9698,-1.7474,3.7822;-2.1472,-2.2647,4.7408;-2.8227,-2.0287,3.1354;-2.0018,-.2359,4.0192;-1.9505,.2868,3.0417;-1.0923,.0605,4.5779;-3.2333,.2335,4.8034;-4.1503,-.0901,4.2804;-3.2476,1.3352,4.8688;-3.2706,-.3706,6.212;-2.284,-.3332,8.5329;-3.0997,-1.0584,8.7087;-2.3293,.412,9.3579;-.9413,-1.0788,8.6471;-.8398,-1.5098,9.6655;-.1088,-.3547,8.5327;-.7771,-2.1885,7.6111;-.8407,-1.7376,6.6046;-1.6399,-2.8772,7.6757;.5282,-2.9726,7.7331;.5974,-3.4285,8.7404;1.3835,-2.273,7.6573;.6695,-4.0632,6.6725;.6244,-3.6318,5.6564;1.6246,-4.6117,6.7685;-.1531,-4.7969,6.7512;-3.9614,-1.399,6.3982;-2.5384,.312,7.2018;-1.8434,1.0975,6.8756;-7.3214,2.3932,7.2511;-8.2124,2.9714,7.5641;-7.6598,1.5587,6.6061;-6.6661,3.0352,6.6393;-6.55,1.8522,8.4557;-6.2925,2.6901,9.1364;-7.2056,1.1757,9.039;-5.2722,1.0881,8.0726;-5.4971,.3351,7.2958;-4.8977,.5294,8.9463;-4.1745,2.0215,7.5852;-4.2962,2.7349,6.5932;-3.4361,2.299,8.3823;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724340256099</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">0.002225495623 0.000468933682 0.027304633237 0.008511504718</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">-0.001196257 -0.000644130 0.000156224 0.000295759 0.000397447 0.000530880 0.000607714 0.000775526 0.001199372 0.001643093 0.002056689 0.002254680 0.003021223 0.003242215 0.003601653 0.003821375 0.004905464 0.006390706 0.007376348 0.008716255 0.010227136 0.011515707 0.012373571 0.015818973 0.017675527 0.018876273 0.021181311 0.024683336 0.026390067 0.027662481 0.028981791 0.032355512 0.032931970 0.034357669 0.035344376 0.038926642 0.041531225 0.046210203 0.047613405 0.049207045 0.050029653 0.050301960 0.050929707 0.051219063 0.052430327 0.054224556 0.055968040 0.059993456 0.063269271 0.065534071 0.069966257 0.071009536 0.072860902 0.074748174 0.075606139 0.078071039 0.079248230 0.081326683 0.082239479 0.085878940 0.090042960 0.098012430 0.101470764 0.105081062 0.110329143 0.112876650 0.113811036 0.113881537 0.122840150 0.129265234 0.134135370 0.136756048 0.138436798 0.141551493 0.153412945 0.154535243 0.157098829 0.159721707 0.161423321 0.176135310 0.178270855 0.183210946 0.194905510 0.203888306 0.212653613 0.217072010 0.221503752 0.238487427 0.251967204 0.255559636 0.293172208 0.311811186 0.334709076 0.382317528 0.418631639 0.469652894 0.504648036 0.523547596 0.566184433 0.584734912 0.619611418 0.624573642 0.679565784 0.729078684 0.741605396 0.756225718 0.761739301 0.765635269 0.769766805 0.776169731 0.777431112 0.784083124 0.785663580 0.803817582 0.808128794 0.815417458 0.820513106 0.836199079 0.844136577 0.845589612 0.858958331 0.864906013 0.895316243 0.899166183 0.901419649 0.908389823 0.911452262 0.914764566 0.927070898 0.979438478 1.373616084 1.469692417</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="-0.66737025" y3="-2.22667785" z3="3.15347757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48819521" y3="-1.74322188" z3="2.17453543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66902368" y3="-3.31961625" z3="2.99430865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19441886" y3="-1.98575213" z3="3.8026675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97052106" y3="-1.74529685" z3="3.78390891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14418259" y3="-2.26289077" z3="4.74251129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82421473" y3="-2.02695564" z3="3.13916018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00207148" y3="-0.23481249" z3="4.02175609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95220354" y3="0.28761647" z3="3.0442716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09145299" y3="0.06126738" z3="4.57820314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23102139" y3="0.23802344" z3="4.80873037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15270652" y3="-0.08145407" z3="4.28776514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24060377" y3="1.3412797" z3="4.87493221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26764072" y3="-0.36471082" z3="6.21762384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2777246" y3="-0.32517929" z3="8.5369767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09614561" y3="-1.0467043" z3="8.71649339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3171673" y3="0.42149262" z3="9.36103829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93766915" y3="-1.07659658" z3="8.64728811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83583949" y3="-1.50857649" z3="9.66513702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1021194" y3="-0.35592781" z3="8.53132638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78031442" y3="-2.18660535" z3="7.61016392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84179606" y3="-1.73471995" z3="6.60403263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.64713695" y3="-2.87043365" z3="7.67461022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52083048" y3="-2.97781082" z3="7.73102654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58729189" y3="-3.4357969" z3="8.73760944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37984577" y3="-2.28250812" z3="7.65680904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65706932" y3="-4.06712206" z3="6.6686108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.61493907" y3="-3.63367123" z3="5.65332033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.60917195" y3="-4.62078476" z3="6.7642418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.16937897" y3="-4.79660845" z3="6.74548432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96206858" y3="-1.39094157" z3="6.40665946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53403014" y3="0.31973688" z3="7.20610354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83800667" y3="1.10256302" z3="6.87766143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31826114" y3="2.37183405" z3="7.23573802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21527221" y3="2.94410285" z3="7.53901759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.64800462" y3="1.53575379" z3="6.59570685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66434029" y3="3.01276657" z3="6.62560971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5520091" y3="1.8475843" z3="8.44873675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30437599" y3="2.69258748" z3="9.12207445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20742437" y3="1.1751085" z3="9.03350158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2638684" y3="1.08864746" z3="8.08493853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47875583" y3="0.31677198" z3="7.32052227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.88572092" y3="0.54925415" z3="8.97227046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17005173" y3="2.02377355" z3="7.58807354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29884757" y3="2.73224695" z3="6.59240608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.42999873" y3="2.30942116" z3="8.38084709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6674,-2.2267,3.1535;-.4882,-1.7432,2.1745;-.669,-3.3196,2.9943;.1944,-1.9858,3.8027;-1.9705,-1.7453,3.7839;-2.1442,-2.2629,4.7425;-2.8242,-2.027,3.1392;-2.0021,-.2348,4.0218;-1.9522,.2876,3.0443;-1.0915,.0613,4.5782;-3.231,.238,4.8087;-4.1527,-.0815,4.2878;-3.2406,1.3413,4.8749;-3.2676,-.3647,6.2176;-2.2777,-.3252,8.537;-3.0961,-1.0467,8.7165;-2.3172,.4215,9.361;-.9377,-1.0766,8.6473;-.8358,-1.5086,9.6651;-.1021,-.3559,8.5313;-.7803,-2.1866,7.6102;-.8418,-1.7347,6.604;-1.6471,-2.8704,7.6746;.5208,-2.9778,7.731;.5873,-3.4358,8.7376;1.3798,-2.2825,7.6568;.6571,-4.0671,6.6686;.6149,-3.6337,5.6533;1.6092,-4.6208,6.7642;-.1694,-4.7966,6.7455;-3.9621,-1.3909,6.4067;-2.534,.3197,7.2061;-1.838,1.1026,6.8777;-7.3183,2.3718,7.2357;-8.2153,2.9441,7.539;-7.648,1.5358,6.5957;-6.6643,3.0128,6.6256;-6.552,1.8476,8.4487;-6.3044,2.6926,9.1221;-7.2074,1.1751,9.0335;-5.2639,1.0886,8.0849;-5.4788,.3168,7.3205;-4.8857,.5493,8.9723;-4.1701,2.0238,7.5881;-4.2988,2.7322,6.5924;-3.43,2.3094,8.3808;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724347023316</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">0.002537787539 0.000556884940 0.025660228718 0.008509901448</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">-0.001402757 -0.000930657 0.000158936 0.000298701 0.000397730 0.000529567 0.000607857 0.000775377 0.001199378 0.001661982 0.002059059 0.002506689 0.003021578 0.003247756 0.003617147 0.003852236 0.004919480 0.006409864 0.007588881 0.008892643 0.010251237 0.011635742 0.012565153 0.015819460 0.017684331 0.018911819 0.021320294 0.024685054 0.026403525 0.027662607 0.028983121 0.032355902 0.032933896 0.034400161 0.035360623 0.038926974 0.041531889 0.046212404 0.047614031 0.049209866 0.050029776 0.050301871 0.050929398 0.051219019 0.052553948 0.054308032 0.056008404 0.059982916 0.063271893 0.065537021 0.069968005 0.071067911 0.072860470 0.074747499 0.075611776 0.078109966 0.079263903 0.081345943 0.082273546 0.085878525 0.090042660 0.098091210 0.101472616 0.105081007 0.110329189 0.112885962 0.113817665 0.113880938 0.122851271 0.129267168 0.134156520 0.136808671 0.138436699 0.141584243 0.153413412 0.154534653 0.157159165 0.159734877 0.161447437 0.176160236 0.178271657 0.183218039 0.194905627 0.203934701 0.212727715 0.217080366 0.221585923 0.238484907 0.251938672 0.255592358 0.293303595 0.311829335 0.335010070 0.383053385 0.418754565 0.469653722 0.504967214 0.523550337 0.566194474 0.584735870 0.619753455 0.624637293 0.679601657 0.729169167 0.741605801 0.756249386 0.761743187 0.765642561 0.769766926 0.776168828 0.777435356 0.784094744 0.785667236 0.803819511 0.808132531 0.815427159 0.821032551 0.836199131 0.844178062 0.845756643 0.858990914 0.864909004 0.895329218 0.899318674 0.901451314 0.908399915 0.911481770 0.914772139 0.927071255 0.979547255 1.373697097 1.469768480</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="-0.66460074" y3="-2.22000834" z3="3.14942394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48658774" y3="-1.73114106" z3="2.17251158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66939696" y3="-3.31399079" z3="2.98463353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20048088" y3="-1.98390355" z3="3.79787922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96787876" y3="-1.74063312" z3="3.78486851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13913007" y3="-2.26283545" z3="4.74189369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82321448" y3="-2.02141182" z3="3.14097151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0035825" y3="-0.23060501" z3="4.0283825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95509068" y3="0.29552772" z3="3.05283189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09452356" y3="0.06649712" z3="4.58702123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23591057" y3="0.23104047" z3="4.81454792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15066469" y3="-0.10051361" z3="4.29415273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25949252" y3="1.33164528" z3="4.87955361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26748532" y3="-0.3689388" z3="6.22425212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27731405" y3="-0.3173748" z3="8.54332665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09408468" y3="-1.03885442" z3="8.72960595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31233136" y3="0.43126338" z3="9.36555909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93663563" y3="-1.06854435" z3="8.64695903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83074938" y3="-1.50128116" z3="9.66412977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.10136664" y3="-0.34804601" z3="8.52803087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78417443" y3="-2.17798425" z3="7.60843983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84218639" y3="-1.72452798" z3="6.60281794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.65495928" y3="-2.85691059" z3="7.67083161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.51244451" y3="-2.97673443" z3="7.72882818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57549957" y3="-3.43687706" z3="8.73460686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37574763" y3="-2.28641251" z3="7.6562934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64237422" y3="-4.06519263" z3="6.66454037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.60337291" y3="-3.62977623" z3="5.64998994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5910026" y3="-4.62518869" z3="6.75953763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.1889475" y3="-4.78947503" z3="6.73981162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9523973" y3="-1.39968023" z3="6.4168125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54179359" y3="0.3258004" z3="7.2129251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84489823" y3="1.10692356" z3="6.88008612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30637719" y3="2.35954712" z3="7.22537786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20252318" y3="2.9398336" z3="7.51797651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.63574553" y3="1.51009356" z3="6.59740571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64870507" y3="2.9903873" z3="6.60489103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54237512" y3="1.84961487" z3="8.44686984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29059506" y3="2.70181318" z3="9.10848577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.20048237" y3="1.18577611" z3="9.04136658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26055549" y3="1.08147513" z3="8.08814157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4809071" y3="0.31518815" z3="7.3256567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.89322755" y3="0.54002888" z3="8.97437764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.15898524" y3="2.00740575" z3="7.58927994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28590248" y3="2.71666935" z3="6.59310083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.42911271" y3="2.30076724" z3="8.38890182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6646,-2.22,3.1494;-.4866,-1.7311,2.1725;-.6694,-3.314,2.9846;.2005,-1.9839,3.7979;-1.9679,-1.7406,3.7849;-2.1391,-2.2628,4.7419;-2.8232,-2.0214,3.141;-2.0036,-.2306,4.0284;-1.9551,.2955,3.0528;-1.0945,.0665,4.587;-3.2359,.231,4.8145;-4.1507,-.1005,4.2942;-3.2595,1.3316,4.8796;-3.2675,-.3689,6.2243;-2.2773,-.3174,8.5433;-3.0941,-1.0389,8.7296;-2.3123,.4313,9.3656;-.9366,-1.0685,8.647;-.8307,-1.5013,9.6641;-.1014,-.348,8.528;-.7842,-2.178,7.6084;-.8422,-1.7245,6.6028;-1.655,-2.8569,7.6708;.5124,-2.9767,7.7288;.5755,-3.4369,8.7346;1.3757,-2.2864,7.6563;.6424,-4.0652,6.6645;.6034,-3.6298,5.65;1.591,-4.6252,6.7595;-.1889,-4.7895,6.7398;-3.9524,-1.3997,6.4168;-2.5418,.3258,7.2129;-1.8449,1.1069,6.8801;-7.3064,2.3595,7.2254;-8.2025,2.9398,7.518;-7.6357,1.5101,6.5974;-6.6487,2.9904,6.6049;-6.5424,1.8496,8.4469;-6.2906,2.7018,9.1085;-7.2005,1.1858,9.0414;-5.2606,1.0815,8.0881;-5.4809,.3152,7.3257;-4.8932,.54,8.9744;-4.159,2.0074,7.5893;-4.2859,2.7167,6.5931;-3.4291,2.3008,8.3889;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724363911577</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">0.002508165476 0.000582503426 0.033712625467 0.008508039246</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">-0.002866493 -0.000363620 0.000159223 0.000299382 0.000401173 0.000537105 0.000650195 0.000800474 0.001216045 0.001665013 0.002074230 0.002544149 0.003022991 0.003262049 0.003644711 0.003894289 0.004918959 0.006516614 0.007779708 0.008925592 0.010269862 0.011869653 0.012896168 0.015822728 0.017717595 0.018948860 0.021386367 0.024685514 0.026403737 0.027665539 0.028988300 0.032359887 0.032940077 0.034473591 0.035424512 0.038928782 0.041533738 0.046227366 0.047614181 0.049215892 0.050029817 0.050306790 0.050929633 0.051223296 0.052616468 0.054392079 0.056022111 0.059980458 0.063272100 0.065548307 0.069970320 0.071060601 0.072882089 0.074752494 0.075619425 0.078166092 0.079273858 0.081363919 0.082296531 0.085892936 0.090074175 0.098190278 0.101472569 0.105089793 0.110331264 0.112894093 0.113817807 0.113882781 0.122877905 0.129284740 0.134204283 0.136862884 0.138437851 0.141627496 0.153419315 0.154542052 0.157225222 0.159751693 0.161510362 0.176221216 0.178276634 0.183277206 0.194905809 0.203935529 0.212755486 0.217080700 0.221605457 0.238484294 0.251962364 0.255598019 0.293442740 0.311840182 0.335615119 0.383559381 0.418930830 0.469656414 0.505181525 0.523551808 0.566209393 0.584737202 0.619832792 0.624725089 0.679747340 0.729325646 0.741606015 0.756346087 0.761752508 0.765689678 0.769770273 0.776183357 0.777504422 0.784099246 0.785698564 0.803825712 0.808141605 0.815433181 0.821581682 0.836267231 0.844215598 0.845753182 0.859044309 0.864909526 0.895354507 0.899417375 0.901463479 0.908399937 0.911485145 0.914777033 0.927073040 0.979652361 1.374026919 1.469777297</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="-0.6687379" y3="-2.217023" z3="3.1521135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49168674" y3="-1.73220248" z3="2.17298051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66903205" y3="-3.3099369" z3="2.99228131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19364485" y3="-1.97515258" z3="3.79934125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9716464" y3="-1.7379405" z3="3.78602938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14285662" y3="-2.25858436" z3="4.74375796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82687349" y3="-2.01875726" z3="3.14250525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00432665" y3="-0.22734887" z3="4.02732048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95567282" y3="0.29768432" z3="3.05108206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09302699" y3="0.06826042" z3="4.5837227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23411596" y3="0.24203453" z3="4.81541217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15531839" y3="-0.08039765" z3="4.29519563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24752416" y3="1.34534706" z3="4.88321405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26724073" y3="-0.36065593" z3="6.22406868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27316102" y3="-0.3174655" z3="8.54258933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09125139" y3="-1.0373164" z3="8.72795926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30624131" y3="0.4298707" z3="9.36589726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93435258" y3="-1.07142703" z3="8.64574854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82933861" y3="-1.50446281" z3="9.66278946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09782114" y3="-0.35283623" z3="8.52715543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78414336" y3="-2.18090668" z3="7.60730762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8399939" y3="-1.72724071" z3="6.60165243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.65670629" y3="-2.85725884" z3="7.66901235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50980367" y3="-2.98350714" z3="7.72867059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57020545" y3="-3.44486585" z3="8.73415242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37513521" y3="-2.29580274" z3="7.65794395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63796557" y3="-4.07114541" z3="6.6635336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.60202234" y3="-3.63462744" z3="5.64922969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58449514" y3="-4.63412414" z3="6.75958107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.19555185" y3="-4.79290524" z3="6.73676466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95742971" y3="-1.38810907" z3="6.41567381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53680606" y3="0.32897057" z3="7.2132409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83669527" y3="1.10650611" z3="6.88032537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.31137982" y3="2.33749313" z3="7.21306678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21427438" y3="2.91149703" z3="7.49628436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.63032985" y3="1.47638093" z3="6.59482298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65912066" y3="2.9675539" z3="6.5871884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5437813" y3="1.85155254" z3="8.4438142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30427545" y3="2.71793681" z3="9.0954591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19602895" y3="1.18775746" z3="9.04520385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25261804" y3="1.09046138" z3="8.10070172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46244008" y3="0.30813402" z3="7.34774201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.88233552" y3="0.56508644" z3="8.99767458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.15543667" y3="2.01603954" z3="7.59392174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28897887" y3="2.7235951" z3="6.59674047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.41869006" y3="2.31029496" z3="8.38701537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6687,-2.217,3.1521;-.4917,-1.7322,2.173;-.669,-3.3099,2.9923;.1936,-1.9752,3.7993;-1.9716,-1.7379,3.786;-2.1429,-2.2586,4.7438;-2.8269,-2.0188,3.1425;-2.0043,-.2273,4.0273;-1.9557,.2977,3.0511;-1.093,.0683,4.5837;-3.2341,.242,4.8154;-4.1553,-.0804,4.2952;-3.2475,1.3453,4.8832;-3.2672,-.3607,6.2241;-2.2732,-.3175,8.5426;-3.0913,-1.0373,8.728;-2.3062,.4299,9.3659;-.9344,-1.0714,8.6457;-.8293,-1.5045,9.6628;-.0978,-.3528,8.5272;-.7841,-2.1809,7.6073;-.84,-1.7272,6.6017;-1.6567,-2.8573,7.669;.5098,-2.9835,7.7287;.5702,-3.4449,8.7342;1.3751,-2.2958,7.6579;.638,-4.0711,6.6635;.602,-3.6346,5.6492;1.5845,-4.6341,6.7596;-.1956,-4.7929,6.7368;-3.9574,-1.3881,6.4157;-2.5368,.329,7.2132;-1.8367,1.1065,6.8803;-7.3114,2.3375,7.2131;-8.2143,2.9115,7.4963;-7.6303,1.4764,6.5948;-6.6591,2.9676,6.5872;-6.5438,1.8516,8.4438;-6.3043,2.7179,9.0955;-7.196,1.1878,9.0452;-5.2526,1.0905,8.1007;-5.4624,.3081,7.3477;-4.8823,.5651,8.9977;-4.1554,2.016,7.5939;-4.289,2.7236,6.5967;-3.4187,2.3103,8.387;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724369479994</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">0.001718870771 0.000450929319 0.029637753955 0.008507008973</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">-0.003022849 -0.000276836 0.000164459 0.000299820 0.000402208 0.000538320 0.000650087 0.000821146 0.001222573 0.001669530 0.002090822 0.002587692 0.003030346 0.003260514 0.003643605 0.003912088 0.004927568 0.006624841 0.007958500 0.008929232 0.010285179 0.011927808 0.012889809 0.015824075 0.017743696 0.018966351 0.021385930 0.024685013 0.026410906 0.027667937 0.028989879 0.032361127 0.032952921 0.034472704 0.035458353 0.038934334 0.041533848 0.046230211 0.047615721 0.049214901 0.050030972 0.050314317 0.050929624 0.051227764 0.052606640 0.054377301 0.056021459 0.060028250 0.063272105 0.065548490 0.069970206 0.071157481 0.072913655 0.074752309 0.075624176 0.078171023 0.079272718 0.081361856 0.082293179 0.085924483 0.090109784 0.098179065 0.101472547 0.105107105 0.110334704 0.112895485 0.113818289 0.113886530 0.122899535 0.129306738 0.134215270 0.136861453 0.138441802 0.141635185 0.153436186 0.154554730 0.157240111 0.159758400 0.161542800 0.176267423 0.178300258 0.183327466 0.194905770 0.204049351 0.212776240 0.217080596 0.221616374 0.238482206 0.252230577 0.255601009 0.293439890 0.311841049 0.335905406 0.383617849 0.418939503 0.469659457 0.505174622 0.523551859 0.566210058 0.584737825 0.619866128 0.624745792 0.679812933 0.729346808 0.741606143 0.756387699 0.761756529 0.765721201 0.769775917 0.776197725 0.777608074 0.784099742 0.785697598 0.803826056 0.808149622 0.815433289 0.821589647 0.836355004 0.844219493 0.845946760 0.859058620 0.864909643 0.895383263 0.899472220 0.901470041 0.908406679 0.911674059 0.914796694 0.927084646 0.979721165 1.374103022 1.469777115</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="-0.67046329" y3="-2.21177436" z3="3.15392356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49156887" y3="-1.72604994" z3="2.17576149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67681742" y3="-3.30602412" z3="2.99222053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19467466" y3="-1.97540279" z3="3.80209629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97274471" y3="-1.72874121" z3="3.78770678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14513542" y3="-2.24936782" z3="4.74531312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82832753" y3="-2.00887375" z3="3.14404574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00537703" y3="-0.21831743" z3="4.0289419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95826778" y3="0.30652171" z3="3.05258562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09483645" y3="0.07827248" z3="4.58513938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23520566" y3="0.24587089" z3="4.81718972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15156759" y3="-0.08386353" z3="4.29868108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25725459" y3="1.34654121" z3="4.8828637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26623118" y3="-0.35434115" z3="6.22676289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26894222" y3="-0.31081631" z3="8.54334009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08973792" y3="-1.02746237" z3="8.73131257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2979133" y3="0.43783759" z3="9.36572839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9322632" y3="-1.06938418" z3="8.64437888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82745426" y3="-1.50337134" z3="9.66108786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09314298" y3="-0.35342631" z3="8.52485043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78706525" y3="-2.17903725" z3="7.60513525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83939306" y3="-1.72431817" z3="6.59975468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.66357823" y3="-2.85067412" z3="7.66535487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5024834" y3="-2.98866796" z3="7.72777964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55878537" y3="-3.45065871" z3="8.73314503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37174821" y3="-2.30558918" z3="7.65862555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62633684" y3="-4.07672892" z3="6.66248783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.59516313" y3="-3.63963577" z3="5.6483348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.56934427" y3="-4.6455274" z3="6.76028088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.21183991" y3="-4.79344834" z3="6.73382444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96057242" y3="-1.37887438" z3="6.42153142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53258022" y3="0.33413571" z3="7.21352992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83204865" y3="1.11126651" z3="6.87948374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30429114" y3="2.31417777" z3="7.20085712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21476508" y3="2.88185928" z3="7.4732102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.61266872" y3="1.44782545" z3="6.58924193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65351485" y3="2.94264348" z3="6.57366265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54220178" y3="1.84713913" z3="8.43947771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31050141" y3="2.71918395" z3="9.08202864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19427761" y3="1.18828443" z3="9.04403665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.24318225" y3="1.09111919" z3="8.11310275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.44530615" y3="0.29306466" z3="7.37342262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.86923657" y3="0.58430285" z3="9.02103889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1508625" y3="2.0197147" z3="7.59562934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29076868" y3="2.72183278" z3="6.59564603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.41059883" y3="2.31923925" z3="8.38333563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6705,-2.2118,3.1539;-.4916,-1.726,2.1758;-.6768,-3.306,2.9922;.1947,-1.9754,3.8021;-1.9727,-1.7287,3.7877;-2.1451,-2.2494,4.7453;-2.8283,-2.0089,3.144;-2.0054,-.2183,4.0289;-1.9583,.3065,3.0526;-1.0948,.0783,4.5851;-3.2352,.2459,4.8172;-4.1516,-.0839,4.2987;-3.2573,1.3465,4.8829;-3.2662,-.3543,6.2268;-2.2689,-.3108,8.5433;-3.0897,-1.0275,8.7313;-2.2979,.4378,9.3657;-.9323,-1.0694,8.6444;-.8275,-1.5034,9.6611;-.0931,-.3534,8.5249;-.7871,-2.179,7.6051;-.8394,-1.7243,6.5998;-1.6636,-2.8507,7.6654;.5025,-2.9887,7.7278;.5588,-3.4507,8.7331;1.3717,-2.3056,7.6586;.6263,-4.0767,6.6625;.5952,-3.6396,5.6483;1.5693,-4.6455,6.7603;-.2118,-4.7934,6.7338;-3.9606,-1.3789,6.4215;-2.5326,.3341,7.2135;-1.832,1.1113,6.8795;-7.3043,2.3142,7.2009;-8.2148,2.8819,7.4732;-7.6127,1.4478,6.5892;-6.6535,2.9426,6.5737;-6.5422,1.8471,8.4395;-6.3105,2.7192,9.082;-7.1943,1.1883,9.044;-5.2432,1.0911,8.1131;-5.4453,.2931,7.3734;-4.8692,.5843,9.021;-4.1509,2.0197,7.5956;-4.2908,2.7218,6.5956;-3.4106,2.3192,8.3833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724372701784</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">0.002029081878 0.000470862734 0.042432761193 0.008509906727</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">-0.003011439 -0.001115776 0.000164866 0.000300925 0.000402367 0.000538015 0.000664667 0.000821397 0.001224780 0.001678444 0.002089786 0.002878791 0.003047742 0.003274628 0.003653230 0.003919932 0.005013588 0.006697954 0.008257544 0.009025720 0.010300697 0.011952431 0.013001084 0.015824048 0.017757736 0.018997159 0.021499144 0.024685229 0.026442634 0.027669647 0.028989896 0.032364452 0.032972217 0.034475795 0.035466268 0.038935165 0.041533912 0.046229988 0.047615261 0.049215410 0.050043517 0.050320342 0.050929219 0.051228098 0.052651285 0.054441072 0.056022303 0.060022027 0.063273020 0.065548491 0.069970421 0.071275456 0.072937786 0.074759961 0.075644700 0.078170672 0.079272075 0.081366706 0.082301210 0.085974279 0.090112969 0.098199885 0.101473003 0.105119353 0.110334909 0.112896896 0.113818019 0.113886226 0.122914936 0.129357687 0.134214538 0.136925351 0.138441754 0.141639981 0.153465531 0.154587168 0.157256818 0.159761382 0.161576241 0.176272432 0.178309616 0.183403756 0.194906660 0.204077792 0.212817748 0.217082498 0.221757259 0.238537413 0.252208482 0.255601314 0.293445074 0.311854707 0.336250422 0.384085939 0.418971900 0.469670640 0.505209563 0.523575094 0.566219599 0.584741322 0.620150421 0.624798351 0.679974191 0.729347791 0.741606736 0.756475316 0.761763716 0.765788311 0.769777912 0.776197009 0.777606352 0.784105724 0.785727886 0.803829547 0.808158742 0.815437611 0.821624581 0.836463607 0.844225164 0.846067855 0.859084725 0.864910756 0.895387994 0.899521623 0.901490895 0.908417988 0.911770353 0.914797100 0.927085101 0.979746010 1.374099703 1.469802066</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="-0.67001874" y3="-2.20467082" z3="3.15465358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49208561" y3="-1.71689051" z3="2.17741592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66915834" y3="-3.29637938" z3="2.99147829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19086952" y3="-1.96463035" z3="3.8043832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97342133" y3="-1.72775108" z3="3.78743384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14464652" y3="-2.24867668" z3="4.74490903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82748134" y3="-2.00873774" z3="3.14283374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00755672" y3="-0.21770847" z3="4.02971489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96134078" y3="0.30815786" z3="3.05383614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09562663" y3="0.07888692" z3="4.58466039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23635893" y3="0.25036512" z3="4.8210311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16037127" y3="-0.07260844" z3="4.30363811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25015056" y3="1.35481363" z3="4.88884731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26453345" y3="-0.35097341" z3="6.23011407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26290927" y3="-0.30435213" z3="8.54538368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08475264" y3="-1.01817327" z3="8.7380709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28711796" y3="0.44671674" z3="9.3656929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92838156" y3="-1.06677803" z3="8.64398455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82315054" y3="-1.5008887" z3="9.6605589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08723026" y3="-0.35358188" z3="8.52291145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78931659" y3="-2.17697279" z3="7.60438733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83822644" y3="-1.72143862" z3="6.59922263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67029662" y3="-2.84287692" z3="7.66356262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49506241" y3="-2.99481612" z3="7.7270553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54761013" y3="-3.45851349" z3="8.73182819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36872181" y3="-2.31712994" z3="7.65962835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.61268891" y3="-4.08222602" z3="6.66027548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.58557395" y3="-3.64349882" z3="5.64670228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55171658" y3="-4.65759534" z3="6.75833075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.23048792" y3="-4.79324643" z3="6.72951706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95708381" y3="-1.37572188" z3="6.42679099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52914184" y3="0.33829302" z3="7.21503031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82904361" y3="1.11463835" z3="6.87828708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30442181" y3="2.28839933" z3="7.18997585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21838819" y3="2.85482789" z3="7.45105412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.60376995" y3="1.40539269" z3="6.59304114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65680244" y3="2.91247051" z3="6.55246816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53834137" y3="1.84827327" z3="8.43848846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31432817" y3="2.73560844" z3="9.06620457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18527421" y3="1.19230832" z3="9.05444008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.23651513" y3="1.09627903" z3="8.12084013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.43386116" y3="0.29886684" z3="7.38428641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.86807959" y3="0.59333372" z3="9.02819615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14535395" y3="2.02239088" z3="7.60037957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28811961" y3="2.72444351" z3="6.60082568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4030673" y3="2.32282741" z3="8.38551758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.67,-2.2047,3.1547;-.4921,-1.7169,2.1774;-.6692,-3.2964,2.9915;.1909,-1.9646,3.8044;-1.9734,-1.7278,3.7874;-2.1446,-2.2487,4.7449;-2.8275,-2.0087,3.1428;-2.0076,-.2177,4.0297;-1.9613,.3082,3.0538;-1.0956,.0789,4.5847;-3.2364,.2504,4.821;-4.1604,-.0726,4.3036;-3.2502,1.3548,4.8888;-3.2645,-.351,6.2301;-2.2629,-.3044,8.5454;-3.0848,-1.0182,8.7381;-2.2871,.4467,9.3657;-.9284,-1.0668,8.644;-.8232,-1.5009,9.6606;-.0872,-.3536,8.5229;-.7893,-2.177,7.6044;-.8382,-1.7214,6.5992;-1.6703,-2.8429,7.6636;.4951,-2.9948,7.7271;.5476,-3.4585,8.7318;1.3687,-2.3171,7.6596;.6127,-4.0822,6.6603;.5856,-3.6435,5.6467;1.5517,-4.6576,6.7583;-.2305,-4.7932,6.7295;-3.9571,-1.3757,6.4268;-2.5291,.3383,7.215;-1.829,1.1146,6.8783;-7.3044,2.2884,7.19;-8.2184,2.8548,7.4511;-7.6038,1.4054,6.593;-6.6568,2.9125,6.5525;-6.5383,1.8483,8.4385;-6.3143,2.7356,9.0662;-7.1853,1.1923,9.0544;-5.2365,1.0963,8.1208;-5.4339,.2989,7.3843;-4.8681,.5933,9.0282;-4.1454,2.0224,7.6004;-4.2881,2.7244,6.6008;-3.4031,2.3228,8.3855;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724363585294</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">0.003612289593 0.000730262608 0.029955403314 0.008512806543</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">-0.003018180 -0.001685173 0.000166604 0.000302004 0.000406552 0.000537974 0.000664845 0.000841033 0.001227777 0.001698293 0.002091284 0.002956604 0.003064099 0.003306668 0.003731787 0.003919038 0.005082945 0.006718073 0.008565713 0.009259797 0.010334067 0.011949482 0.013439076 0.015823744 0.017800152 0.019032031 0.021841878 0.024693169 0.026506414 0.027673195 0.028993474 0.032379784 0.033026482 0.034498431 0.035472677 0.038935224 0.041534926 0.046229834 0.047646588 0.049215135 0.050068891 0.050322489 0.050929848 0.051228831 0.052750512 0.054563451 0.056037499 0.060062253 0.063272566 0.065548499 0.069975001 0.071304173 0.072954441 0.074774302 0.075729522 0.078170447 0.079273364 0.081369191 0.082309767 0.086018761 0.090112799 0.098255850 0.101474932 0.105132487 0.110336808 0.112904826 0.113817689 0.113886363 0.122937136 0.129436628 0.134220204 0.137122335 0.138441564 0.141691939 0.153497971 0.154647963 0.157311077 0.159765571 0.161602373 0.176271885 0.178308284 0.183526515 0.194909019 0.204099720 0.212874633 0.217088915 0.222120256 0.238646455 0.252233471 0.255609472 0.293446939 0.311909147 0.336875252 0.385432895 0.419028320 0.469707214 0.505323793 0.523676253 0.566250231 0.584746927 0.620933290 0.624956596 0.680287035 0.729352125 0.741606891 0.756640664 0.761776867 0.765881144 0.769780082 0.776220532 0.777734683 0.784153595 0.785849242 0.803832187 0.808165679 0.815448577 0.822028656 0.836617864 0.844232006 0.846210841 0.859138447 0.864927197 0.895392315 0.899553158 0.901527386 0.908470673 0.911944130 0.914802174 0.927092633 0.979745946 1.374102966 1.469872892</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="-0.6691358" y3="-2.20024846" z3="3.1552474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48951891" y3="-1.71258954" z3="2.17790148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67312633" y3="-3.29455674" z3="2.99180911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19431248" y3="-1.96252436" z3="3.80495571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97342108" y3="-1.72028995" z3="3.78853884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14567128" y3="-2.24248632" z3="4.74540438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82812628" y3="-2.00113335" z3="3.14356032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00752981" y3="-0.20971936" z3="4.03134857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96294353" y3="0.31555198" z3="3.05508968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09561337" y3="0.08691243" z3="4.58576016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23575968" y3="0.25326687" z3="4.8230279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15330603" y3="-0.07790174" z3="4.30781581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25915931" y3="1.35381089" z3="4.88817631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26206289" y3="-0.34624817" z3="6.23331314">
                           <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="-2.27696274" y3="0.4505353" z3="9.3664593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92408853" y3="-1.06786558" z3="8.6444905">
                           <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="-0.79000858" y3="-2.17744594" z3="7.6038559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8362761" y3="-1.72035788" z3="6.59930653">
                           <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="0.48990381" y3="-3.00198936" z3="7.72574893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53957316" y3="-3.46810735" z3="8.72951997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36704077" y3="-2.3287834" z3="7.66018249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.60206972" y3="-4.08751616" z3="6.65659911">
                           <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="1.53786289" y3="-4.66810771" z3="6.75359">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.24494179" y3="-4.79399288" z3="6.7239813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96023121" y3="-1.36796831" z3="6.43187736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5213971" y3="0.33955128" z3="7.21557415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82267011" y3="1.1168736" z3="6.87861569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30627839" y3="2.26758104" z3="7.1779529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22518151" y3="2.82989682" z3="7.43115883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.59963322" y3="1.37864953" z3="6.59163937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66149621" y3="2.88762454" z3="6.53490078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54195533" y3="1.84878734" z3="8.43227235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32532378" y3="2.74338056" z3="9.04902448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18525223" y3="1.19777885" z3="9.05519134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2306475" y3="1.10328125" z3="8.13189693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41421296" y3="0.28237164" z3="7.40839584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85424346" y3="0.62328913" z3="9.05558814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14589962" y3="2.03431404" z3="7.6044798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29287667" y3="2.73240687" z3="6.60347163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39618215" y3="2.33322962" z3="8.38265708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6691,-2.2002,3.1552;-.4895,-1.7126,2.1779;-.6731,-3.2946,2.9918;.1943,-1.9625,3.805;-1.9734,-1.7203,3.7885;-2.1457,-2.2425,4.7454;-2.8281,-2.0011,3.1436;-2.0075,-.2097,4.0313;-1.9629,.3156,3.0551;-1.0956,.0869,4.5858;-3.2358,.2533,4.823;-4.1533,-.0779,4.3078;-3.2592,1.3538,4.8882;-3.2621,-.3462,6.2333;-2.2563,-.3015,8.5469;-3.0802,-1.0125,8.7416;-2.277,.4505,9.3665;-.9241,-1.0679,8.6445;-.819,-1.5027,9.6607;-.0811,-.3571,8.5227;-.79,-2.1774,7.6039;-.8363,-1.7204,6.5993;-1.6744,-2.8387,7.6616;.4899,-3.002,7.7257;.5396,-3.4681,8.7295;1.367,-2.3288,7.6602;.6021,-4.0875,6.6566;.5775,-3.6464,5.644;1.5379,-4.6681,6.7536;-.2449,-4.794,6.724;-3.9602,-1.368,6.4319;-2.5214,.3396,7.2156;-1.8227,1.1169,6.8786;-7.3063,2.2676,7.178;-8.2252,2.8299,7.4312;-7.5996,1.3786,6.5916;-6.6615,2.8876,6.5349;-6.542,1.8488,8.4323;-6.3253,2.7434,9.049;-7.1853,1.1978,9.0552;-5.2306,1.1033,8.1319;-5.4142,.2824,7.4084;-4.8542,.6233,9.0556;-4.1459,2.0343,7.6045;-4.2929,2.7324,6.6035;-3.3962,2.3332,8.3827;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724371683942</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">0.003705325813 0.000752511681 0.024735893895 0.008511569200</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">-0.003960382 -0.000991645 0.000168185 0.000302082 0.000406362 0.000564876 0.000679191 0.000845461 0.001226712 0.001709040 0.002099278 0.002954854 0.003063372 0.003305009 0.003756038 0.003929264 0.005125277 0.006717933 0.008642313 0.009346976 0.010335045 0.011984891 0.014082990 0.015825091 0.017811756 0.019042677 0.022401593 0.024724384 0.026597245 0.027676422 0.029010768 0.032447718 0.033131132 0.034553357 0.035471682 0.038935468 0.041537088 0.046230027 0.047744601 0.049219627 0.050107647 0.050322530 0.050929789 0.051229521 0.052827884 0.054715767 0.056084227 0.060109100 0.063272725 0.065548966 0.069982804 0.071301019 0.072955956 0.074776499 0.075841990 0.078170617 0.079273368 0.081370650 0.082307223 0.086022789 0.090132843 0.098284730 0.101478972 0.105137684 0.110341917 0.112917170 0.113818376 0.113889178 0.122952287 0.129505921 0.134234255 0.137431358 0.138443470 0.141755970 0.153516284 0.154688424 0.157362779 0.159765748 0.161620568 0.176330470 0.178318845 0.183618202 0.194913161 0.204129061 0.212880077 0.217097830 0.222350942 0.238876091 0.252244860 0.255632002 0.293458126 0.311961048 0.337332101 0.386734408 0.419077544 0.469735774 0.505456657 0.523805363 0.566276108 0.584756577 0.622441987 0.625251342 0.680528974 0.729426945 0.741606926 0.756762413 0.761792953 0.765954067 0.769780070 0.776276162 0.778088660 0.784197892 0.786235617 0.803838665 0.808167991 0.815486397 0.822920865 0.836714446 0.844261802 0.846205875 0.859216666 0.864940047 0.895399034 0.899572725 0.901539901 0.908497491 0.911991955 0.914802809 0.927095747 0.979746324 1.374139876 1.469875530</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="-0.66452891" y3="-2.18920123" z3="3.15588978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48794028" y3="-1.69651754" z3="2.18085152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65900027" y3="-3.28059216" z3="2.98801456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19533707" y3="-1.94821072" z3="3.80709146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97078573" y3="-1.72041596" z3="3.78979772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13984174" y3="-2.2458339" z3="4.7453067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82309351" y3="-2.00351138" z3="3.14359155">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01350968" y3="-0.21139601" z3="4.0371739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97137805" y3="0.31807429" z3="3.06312278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10354739" y3="0.08932768" z3="4.59248477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24477186" y3="0.24448573" z3="4.83024496">
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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="-2.2530771" y3="-0.29281407" z3="8.55224663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92167998" y3="-1.06214272" z3="8.64333817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81408341" y3="-1.49827463" z3="9.65882403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07716572" y3="-0.35330277" z3="8.51942514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79355202" y3="-2.17136354" z3="7.6012911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</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">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48150938" y3="-3.00375161" z3="7.72219615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52769667" y3="-3.4725568" z3="8.72490393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36294332" y3="-2.33579882" z3="7.65863569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58742982" y3="-4.08748704" z3="6.65058141">
                           <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="1.51937469" y3="-4.67456339" z3="6.74675954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.2643874" y3="-4.78849535" z3="6.7157169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95534371" y3="-1.37469024" z3="6.4476701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52687209" y3="0.34569489" z3="7.22099254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82715846" y3="1.11911614" z3="6.87726679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2941909" y3="2.25359293" z3="7.16560331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21474832" y3="2.81940101" z3="7.40642294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58324165" y3="1.35695242" z3="6.58802094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64538718" y3="2.86488713" z3="6.51963904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53458632" y3="1.85032538" z3="8.42943616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32107375" y3="2.7545229" z3="9.0356248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18180684" y3="1.20809016" z3="9.05709801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22466064" y3="1.09959315" z3="8.13874555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41231749" y3="0.28388763" z3="7.4181836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85734364" y3="0.61871695" z3="9.06033862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13500303" y3="2.0223485" z3="7.60562131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28453417" y3="2.71949138" z3="6.60229946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39036052" y3="2.33070741" z3="8.38617059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6645,-2.1892,3.1559;-.4879,-1.6965,2.1809;-.659,-3.2806,2.988;.1953,-1.9482,3.8071;-1.9708,-1.7204,3.7898;-2.1398,-2.2458,4.7453;-2.8231,-2.0035,3.1436;-2.0135,-.2114,4.0372;-1.9714,.3181,3.0631;-1.1035,.0893,4.5925;-3.2448,.2445,4.8302;-4.1648,-.0916,4.3166;-3.2722,1.3479,4.8951;-3.2643,-.3507,6.2417;-2.2531,-.2928,8.5522;-3.0771,-1.0017,8.7547;-2.2669,.462,9.3693;-.9217,-1.0621,8.6433;-.8141,-1.4983,9.6588;-.0772,-.3533,8.5194;-.7936,-2.1714,7.6013;-.8364,-1.7128,6.5972;-1.6821,-2.8273,7.6575;.4815,-3.0038,7.7222;.5277,-3.4726,8.7249;1.3629,-2.3358,7.6586;.5874,-4.0875,6.6506;.5665,-3.6437,5.6391;1.5194,-4.6746,6.7468;-.2644,-4.7885,6.7157;-3.9553,-1.3747,6.4477;-2.5269,.3457,7.221;-1.8272,1.1191,6.8773;-7.2942,2.2536,7.1656;-8.2147,2.8194,7.4064;-7.5832,1.357,6.588;-6.6454,2.8649,6.5196;-6.5346,1.8503,8.4294;-6.3211,2.7545,9.0356;-7.1818,1.2081,9.0571;-5.2247,1.0996,8.1387;-5.4123,.2839,7.4182;-4.8573,.6187,9.0603;-4.135,2.0223,7.6056;-4.2845,2.7195,6.6023;-3.3904,2.3307,8.3862;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724389104377</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">0.001843455539 0.000438101870 0.036736496564 0.008505130024</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">-0.004901245 -0.000296423 0.000171727 0.000313478 0.000406786 0.000582596 0.000696135 0.000884422 0.001235902 0.001712918 0.002105613 0.002964469 0.003064969 0.003316381 0.003756098 0.003926953 0.005136937 0.006724161 0.008662371 0.009361995 0.010336129 0.011996797 0.014313092 0.015824941 0.017811003 0.019045505 0.022558637 0.024759875 0.026632012 0.027679123 0.029017077 0.032565290 0.033312506 0.034563986 0.035476164 0.038935572 0.041538049 0.046231562 0.047873191 0.049223567 0.050156495 0.050322806 0.050929431 0.051229781 0.052828398 0.054719577 0.056132411 0.060161433 0.063273983 0.065550499 0.069987524 0.071311928 0.072955614 0.074785292 0.075885647 0.078171780 0.079275070 0.081377018 0.082311214 0.086023594 0.090145739 0.098289018 0.101480559 0.105138541 0.110346046 0.112922789 0.113819370 0.113896963 0.122965179 0.129536313 0.134234115 0.137545457 0.138444156 0.141757635 0.153529924 0.154695833 0.157360558 0.159769546 0.161632274 0.176335920 0.178333452 0.183678924 0.194913402 0.204177107 0.212885243 0.217106524 0.222372841 0.238899191 0.252234693 0.255669485 0.293481518 0.311985962 0.337582779 0.387059448 0.419113821 0.469772251 0.505472992 0.523846619 0.566288578 0.584761982 0.623026654 0.625610091 0.680657061 0.729427097 0.741607266 0.756833479 0.761801109 0.765988759 0.769780064 0.776314477 0.778415625 0.784217365 0.786345879 0.803839024 0.808178490 0.815489504 0.823005604 0.836803687 0.844321902 0.846312624 0.859291103 0.864950890 0.895407836 0.899682532 0.901549255 0.908501922 0.911994209 0.914813298 0.927098347 0.979748336 1.374194727 1.469881926</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="-0.65845422" y3="-2.17971084" z3="3.16005467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48176434" y3="-1.68520428" z3="2.18596196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65290759" y3="-3.27231583" z3="2.99047169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.201784" y3="-1.93883054" z3="3.81241616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96701522" y3="-1.71387486" z3="3.79332355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13413621" y3="-2.23896212" z3="4.74941782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81804852" y3="-2.00182109" z3="3.14751979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01584201" y3="-0.20457656" z3="4.03807758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97670015" y3="0.32233225" z3="3.06256219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10673223" y3="0.10083891" z3="4.59190602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24858508" y3="0.24629979" z3="4.83066854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1653741" y3="-0.0956436" z3="4.31767967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28312646" y3="1.34826836" z3="4.89465123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26643568" y3="-0.3474776" z3="6.24297821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24960686" y3="-0.28976967" z3="8.55153139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07525777" y3="-0.99558484" z3="8.7568675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25974139" y3="0.46654079" z3="9.36698528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92063799" y3="-1.06295249" z3="8.64196424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81416586" y3="-1.49959676" z3="9.65730645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07405831" y3="-0.35680849" z3="8.51787102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79658354" y3="-2.17211506" z3="7.59954952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83543586" y3="-1.71254826" z3="6.59581596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68875492" y3="-2.82313496" z3="7.65386059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47369702" y3="-3.0114038" z3="7.72150082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51500589" y3="-3.48297158" z3="8.72318912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35869159" y3="-2.34798934" z3="7.66156456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.57646694" y3="-4.09287124" z3="6.64745653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56085484" y3="-3.64629503" z3="5.63698294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50471012" y3="-4.68538255" z3="6.74469425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.27933774" y3="-4.78922206" z3="6.7084975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96265445" y3="-1.36795853" z3="6.45201684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52370588" y3="0.34693343" z3="7.219543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82255398" y3="1.11793592" z3="6.87330358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2949808" y3="2.23194704" z3="7.15856411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21565341" y3="2.79874623" z3="7.39169785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.5826176" y3="1.32021592" z3="6.60006005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65124042" y3="2.83595688" z3="6.49686742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53014267" y3="1.85444917" z3="8.42760945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31787378" y3="2.76791931" z3="9.0179948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1718336" y3="1.21680741" z3="9.06870248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21763631" y3="1.10634448" z3="8.14727808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40019854" y3="0.2754732" z3="7.43949382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84696397" y3="0.6420869" z3="9.07846417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13122606" y3="2.02757477" z3="7.60423172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28443735" y3="2.72041204" z3="6.59916712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38275836" y3="2.33839537" z3="8.37956701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6585,-2.1797,3.1601;-.4818,-1.6852,2.186;-.6529,-3.2723,2.9905;.2018,-1.9388,3.8124;-1.967,-1.7139,3.7933;-2.1341,-2.239,4.7494;-2.818,-2.0018,3.1475;-2.0158,-.2046,4.0381;-1.9767,.3223,3.0626;-1.1067,.1008,4.5919;-3.2486,.2463,4.8307;-4.1654,-.0956,4.3177;-3.2831,1.3483,4.8947;-3.2664,-.3475,6.243;-2.2496,-.2898,8.5515;-3.0753,-.9956,8.7569;-2.2597,.4665,9.367;-.9206,-1.063,8.642;-.8142,-1.4996,9.6573;-.0741,-.3568,8.5179;-.7966,-2.1721,7.5995;-.8354,-1.7125,6.5958;-1.6888,-2.8231,7.6539;.4737,-3.0114,7.7215;.515,-3.483,8.7232;1.3587,-2.348,7.6616;.5765,-4.0929,6.6475;.5609,-3.6463,5.637;1.5047,-4.6854,6.7447;-.2793,-4.7892,6.7085;-3.9627,-1.368,6.452;-2.5237,.3469,7.2195;-1.8226,1.1179,6.8733;-7.295,2.2319,7.1586;-8.2157,2.7987,7.3917;-7.5826,1.3202,6.6001;-6.6512,2.836,6.4969;-6.5301,1.8544,8.4276;-6.3179,2.7679,9.018;-7.1718,1.2168,9.0687;-5.2176,1.1063,8.1473;-5.4002,.2755,7.4395;-4.847,.6421,9.0785;-4.1312,2.0276,7.6042;-4.2844,2.7204,6.5992;-3.3828,2.3384,8.3796;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724389068670</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">0.002587482246 0.000447090701 0.026110111560 0.008513963971</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">-0.005019242 -0.000613871 0.000171410 0.000320097 0.000406622 0.000593492 0.000703812 0.001057792 0.001236621 0.001770787 0.002105857 0.003011587 0.003085476 0.003385424 0.003796721 0.003929438 0.005136386 0.006723797 0.008665025 0.009362131 0.010342367 0.011999790 0.014305373 0.015824851 0.017810361 0.019045566 0.022580310 0.024766390 0.026634128 0.027682204 0.029016496 0.032613964 0.033494947 0.034571982 0.035551224 0.038937367 0.041538653 0.046235221 0.047940806 0.049224016 0.050179233 0.050323633 0.050929348 0.051232586 0.052833387 0.054734651 0.056131329 0.060136978 0.063273452 0.065552861 0.069989425 0.071312032 0.072956041 0.074790331 0.075884276 0.078182258 0.079277579 0.081398701 0.082360305 0.086026788 0.090145705 0.098480956 0.101480464 0.105138774 0.110346745 0.112922275 0.113823753 0.113914429 0.122969568 0.129536872 0.134237901 0.137553660 0.138446798 0.141774719 0.153531098 0.154695595 0.157392004 0.159772916 0.161636080 0.176336898 0.178336479 0.183699520 0.194913964 0.204371891 0.212955859 0.217111354 0.222370296 0.238935097 0.252358733 0.255679701 0.293488565 0.311990844 0.337605347 0.387051499 0.419129824 0.469787366 0.505477359 0.523848109 0.566288411 0.584762477 0.623151746 0.625652805 0.680662054 0.729433591 0.741607184 0.756840452 0.761801983 0.765990626 0.769781055 0.776320830 0.778659353 0.784217134 0.786354136 0.803839044 0.808182656 0.815489525 0.823004348 0.836843939 0.844335723 0.846765163 0.859305952 0.864960067 0.895408315 0.899922025 0.901573700 0.908502328 0.912004306 0.914813245 0.927101016 0.979752350 1.374222097 1.469893007</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="-0.65477324" y3="-2.17001908" z3="3.16409502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48013122" y3="-1.67731788" z3="2.18856792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64125643" y3="-3.26191805" z3="2.99771915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20204826" y3="-1.92130426" z3="3.81623204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96571511" y3="-1.71036099" z3="3.79595196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13093749" y3="-2.23642102" z3="4.7517923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81551174" y3="-2.00148182" z3="3.14946831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02087339" y3="-0.20103172" z3="4.04115373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98550938" y3="0.32665486" z3="3.06593797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11213923" y3="0.10812574" z3="4.59411723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2548083" y3="0.24365916" z3="4.83526378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16995495" y3="-0.10540734" z3="4.32477291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29653663" y3="1.34530467" z3="4.89829818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26589205" y3="-0.34720809" z3="6.24843378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24335559" y3="-0.28124" z3="8.55412002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06904623" y3="-0.98488121" z3="8.76623072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24701598" y3="0.47728124" z3="9.36760282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91576395" y3="-1.05736714" z3="8.63861844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80617669" y3="-1.4934803" z3="9.65377937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06781645" y3="-0.35358963" z3="8.51063353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79921425" y3="-2.16771016" z3="7.59618535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83385012" y3="-1.70791773" z3="6.59242008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.69649125" y3="-2.8119726" z3="7.64974678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.46466634" y3="-3.01704489" z3="7.71863969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50071628" y3="-3.49012588" z3="8.71971427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3553479" y3="-2.36063442" z3="7.66069938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.55984823" y3="-4.09846909" z3="6.64332645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5503405" y3="-3.65056387" z3="5.63346819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.48269801" y3="-4.6998471" z3="6.74147363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.30287254" y3="-4.78705381" z3="6.70183442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95596309" y3="-1.3697242" z3="6.46230099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52477199" y3="0.35377265" z3="7.22251962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82288178" y3="1.12179315" z3="6.87080433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28734081" y3="2.21391834" z3="7.14764579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21817177" y3="2.77263612" z3="7.369053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.56242019" y3="1.30266602" z3="6.59009916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64177397" y3="2.81634731" z3="6.49368202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52859731" y3="1.85102162" z3="8.42217802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3279663" y3="2.7726671" z3="9.00543425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1714489" y3="1.21829365" z3="9.06226665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20879011" y3="1.10701702" z3="8.15660039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38537226" y3="0.26948485" z3="7.45597318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84095304" y3="0.65343151" z3="9.09296346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12216717" y3="2.02399173" z3="7.60651435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28079061" y3="2.7144591" z3="6.59920273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37458285" y3="2.34202266" z3="8.38035289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6548,-2.17,3.1641;-.4801,-1.6773,2.1886;-.6413,-3.2619,2.9977;.202,-1.9213,3.8162;-1.9657,-1.7104,3.796;-2.1309,-2.2364,4.7518;-2.8155,-2.0015,3.1495;-2.0209,-.201,4.0412;-1.9855,.3267,3.0659;-1.1121,.1081,4.5941;-3.2548,.2437,4.8353;-4.17,-.1054,4.3248;-3.2965,1.3453,4.8983;-3.2659,-.3472,6.2484;-2.2434,-.2812,8.5541;-3.069,-.9849,8.7662;-2.247,.4773,9.3676;-.9158,-1.0574,8.6386;-.8062,-1.4935,9.6538;-.0678,-.3536,8.5106;-.7992,-2.1677,7.5962;-.8339,-1.7079,6.5924;-1.6965,-2.812,7.6497;.4647,-3.017,7.7186;.5007,-3.4901,8.7197;1.3553,-2.3606,7.6607;.5598,-4.0985,6.6433;.5503,-3.6506,5.6335;1.4827,-4.6998,6.7415;-.3029,-4.7871,6.7018;-3.956,-1.3697,6.4623;-2.5248,.3538,7.2225;-1.8229,1.1218,6.8708;-7.2873,2.2139,7.1476;-8.2182,2.7726,7.3691;-7.5624,1.3027,6.5901;-6.6418,2.8163,6.4937;-6.5286,1.851,8.4222;-6.328,2.7727,9.0054;-7.1714,1.2183,9.0623;-5.2088,1.107,8.1566;-5.3854,.2695,7.456;-4.841,.6534,9.093;-4.1222,2.024,7.6065;-4.2808,2.7145,6.5992;-3.3746,2.342,8.3804;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724379671947</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">0.003511264872 0.000595810080 0.042163343306 0.008507693834</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">-0.005186599 -0.001110390 0.000171686 0.000320999 0.000407397 0.000602529 0.000718020 0.001197240 0.001261270 0.001870950 0.002118773 0.003023863 0.003159103 0.003505490 0.003870479 0.003929055 0.005136250 0.006743068 0.008667187 0.009362484 0.010361187 0.012026842 0.014312924 0.015826042 0.017809356 0.019063770 0.022585101 0.024771948 0.026634310 0.027684952 0.029020501 0.032639080 0.033666238 0.034652814 0.035823828 0.038947871 0.041538881 0.046236220 0.047955389 0.049225087 0.050182551 0.050326621 0.050931541 0.051237337 0.052867789 0.054817297 0.056133219 0.060146907 0.063273448 0.065552727 0.069994098 0.071313040 0.072959192 0.074789328 0.075886415 0.078209965 0.079282273 0.081438382 0.082595452 0.086044987 0.090154862 0.099035147 0.101482845 0.105152454 0.110348413 0.112924375 0.113829298 0.113978738 0.122973566 0.129537006 0.134247466 0.137559317 0.138446960 0.141849474 0.153531772 0.154698444 0.157540571 0.159793128 0.161636707 0.176336014 0.178338453 0.183709795 0.194915046 0.204664167 0.213149946 0.217112744 0.222406099 0.238942257 0.252620884 0.255726580 0.293491295 0.312012900 0.337613178 0.387094859 0.419134173 0.469806447 0.505543834 0.523905915 0.566301714 0.584765210 0.623282589 0.625661197 0.680664132 0.729467741 0.741607098 0.756840617 0.761802262 0.765990684 0.769781960 0.776322335 0.778727814 0.784228161 0.786385205 0.803852486 0.808204063 0.815495160 0.823041265 0.836883837 0.844344713 0.847795188 0.859312428 0.864977115 0.895408639 0.900596742 0.901873523 0.908511809 0.912004908 0.914825678 0.927104362 0.979758307 1.374276777 1.469907956</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="-0.64951128" y3="-2.16157897" z3="3.16715782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47519699" y3="-1.66900002" z3="2.19163158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63444269" y3="-3.25454183" z3="3.00148762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20751676" y3="-1.91134666" z3="3.8202493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96281142" y3="-1.70423672" z3="3.79662664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12859272" y3="-2.23085829" z3="4.75226296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81045551" y3="-1.99760213" z3="3.14841963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02217636" y3="-0.1951576" z3="4.04168315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98819" y3="0.33284052" z3="3.06649965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11463862" y3="0.11685791" z3="4.59477384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25724906" y3="0.24648413" z3="4.83585593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17333206" y3="-0.10364518" z3="4.32564874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30049799" y3="1.34898154" z3="4.89894473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26815716" y3="-0.34324839" z3="6.24965778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23934755" y3="-0.27806246" z3="8.55327419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06708857" y3="-0.97858581" z3="8.76868468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23892634" y3="0.48194686" z3="9.36528774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91378691" y3="-1.05825449" z3="8.6365537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8042151" y3="-1.49446684" z3="9.6517448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06375232" y3="-0.35706941" z3="8.50724298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80166376" y3="-2.16901684" z3="7.59445837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83411167" y3="-1.70930788" z3="6.59062733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.70114598" y3="-2.80938953" z3="7.64794975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4578812" y3="-3.02362586" z3="7.71737185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49117727" y3="-3.49696677" z3="8.7184256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35120098" y3="-2.37147141" z3="7.66008544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.54873284" y3="-4.10479138" z3="6.64179321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.54231064" y3="-3.6569369" z3="5.63189099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.46814481" y3="-4.71010349" z3="6.74066879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.31668807" y3="-4.78910145" z3="6.69933206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96576241" y3="-1.36099672" z3="6.46672222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52134416" y3="0.35502666" z3="7.22098711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81951649" y3="1.12250749" z3="6.86778017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28592434" y3="2.19109434" z3="7.13861612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21377469" y3="2.75282019" z3="7.35205256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.55750765" y3="1.26050267" z3="6.60116954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64504655" y3="2.78635969" z3="6.46551946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52489417" y3="1.85509469" z3="8.42251717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32712782" y3="2.7852389" z3="8.99109907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16419283" y3="1.22776722" z3="9.07521256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20400967" y3="1.11270882" z3="8.16799673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37700185" y3="0.26477095" z3="7.47983633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.83432808" y3="0.6743027" z3="9.11147917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12117566" y3="2.02944398" z3="7.60734323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28515568" y3="2.71569417" z3="6.59844894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36819314" y3="2.34937584" z3="8.37481702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6495,-2.1616,3.1672;-.4752,-1.669,2.1916;-.6344,-3.2545,3.0015;.2075,-1.9113,3.8202;-1.9628,-1.7042,3.7966;-2.1286,-2.2309,4.7523;-2.8105,-1.9976,3.1484;-2.0222,-.1952,4.0417;-1.9882,.3328,3.0665;-1.1146,.1169,4.5948;-3.2572,.2465,4.8359;-4.1733,-.1036,4.3256;-3.3005,1.349,4.8989;-3.2682,-.3432,6.2497;-2.2393,-.2781,8.5533;-3.0671,-.9786,8.7687;-2.2389,.4819,9.3653;-.9138,-1.0583,8.6366;-.8042,-1.4945,9.6517;-.0638,-.3571,8.5072;-.8017,-2.169,7.5945;-.8341,-1.7093,6.5906;-1.7011,-2.8094,7.6479;.4579,-3.0236,7.7174;.4912,-3.497,8.7184;1.3512,-2.3715,7.6601;.5487,-4.1048,6.6418;.5423,-3.6569,5.6319;1.4681,-4.7101,6.7407;-.3167,-4.7891,6.6993;-3.9658,-1.361,6.4667;-2.5213,.355,7.221;-1.8195,1.1225,6.8678;-7.2859,2.1911,7.1386;-8.2138,2.7528,7.3521;-7.5575,1.2605,6.6012;-6.645,2.7864,6.4655;-6.5249,1.8551,8.4225;-6.3271,2.7852,8.9911;-7.1642,1.2278,9.0752;-5.204,1.1127,8.168;-5.377,.2648,7.4798;-4.8343,.6743,9.1115;-4.1212,2.0294,7.6073;-4.2852,2.7157,6.5984;-3.3682,2.3494,8.3748;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724374922095</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">0.004008998101 0.000615279615 0.028384720407 0.008509621246</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">-0.005342108 -0.000952582 0.000174592 0.000321100 0.000409153 0.000602121 0.000718112 0.001199084 0.001263250 0.001893047 0.002128216 0.003024033 0.003188296 0.003540533 0.003877911 0.003942612 0.005139982 0.006776389 0.008675077 0.009374103 0.010364260 0.012062667 0.014359603 0.015829428 0.017810233 0.019073615 0.022595797 0.024770459 0.026639641 0.027685721 0.029025684 0.032645601 0.033705776 0.034775150 0.036314669 0.038955073 0.041539015 0.046236006 0.047953515 0.049225340 0.050182255 0.050327290 0.050932648 0.051240480 0.052897828 0.054893902 0.056136758 0.060214938 0.063276937 0.065552861 0.070006047 0.071312087 0.072962068 0.074795663 0.075892183 0.078235958 0.079286768 0.081460755 0.082887420 0.086066275 0.090172019 0.099804792 0.101492640 0.105197745 0.110352585 0.112929281 0.113830232 0.114033372 0.122973987 0.129537131 0.134248971 0.137564061 0.138450325 0.141857065 0.153532730 0.154699980 0.157647863 0.159806606 0.161636810 0.176350619 0.178338842 0.183709844 0.194915369 0.205010368 0.213361775 0.217114741 0.222461358 0.238970469 0.253152564 0.255808502 0.293495549 0.312043621 0.337613082 0.387237944 0.419138808 0.469814452 0.505711956 0.523991347 0.566309893 0.584775565 0.623354098 0.625660861 0.680674880 0.729560331 0.741608485 0.756847020 0.761802362 0.765999122 0.769786551 0.776322146 0.778740476 0.784228931 0.786637085 0.803863948 0.808226274 0.815509399 0.823192872 0.836888570 0.844350222 0.849388441 0.859314131 0.864981844 0.895411206 0.900843533 0.902322949 0.908532990 0.912016351 0.914840848 0.927104077 0.979762060 1.374279341 1.470009083</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="-0.64396042" y3="-2.14953476" z3="3.17052055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47006137" y3="-1.65404668" z3="2.19647813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62278717" y3="-3.24151065" z3="3.00261421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20982322" y3="-1.89615136" z3="3.8259531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96020296" y3="-1.69898787" z3="3.79807559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12463421" y3="-2.22647085" z3="4.75334236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8054179" y3="-1.99623461" z3="3.14866957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02630029" y3="-0.19006962" z3="4.04315022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.99437263" y3="0.33760447" z3="3.06781209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11988451" y3="0.12571833" z3="4.59591852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26333857" y3="0.24622876" z3="4.83720731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17640395" y3="-0.11008763" z3="4.3278855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.31332015" y3="1.34775399" z3="4.89980762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26995212" y3="-0.34182137" z3="6.25151476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23656929" y3="-0.27190463" z3="8.55323546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06440341" y3="-0.97044189" z3="8.77339626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23152476" y3="0.48974996" z3="9.36350994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91249261" y3="-1.05441183" z3="8.63307304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80098709" y3="-1.4894172" z3="9.64852554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06149613" y3="-0.35532498" z3="8.50022727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.8064523" y3="-2.16718101" z3="7.59232996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83720472" y3="-1.70889858" z3="6.58779815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.70965322" y3="-2.80268653" z3="7.64740673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44878052" y3="-3.02844709" z3="7.71570129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47964899" y3="-3.50074498" z3="8.71728955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3459399" y3="-2.38133798" z3="7.65727885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.53306943" y3="-4.11165006" z3="6.64147561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5309256" y3="-3.66471504" z3="5.63113126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.44810828" y3="-4.72415817" z3="6.74193291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.33804612" y3="-4.789418" z3="6.69914249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96389215" y3="-1.36021921" z3="6.4720388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.522782" y3="0.36006849" z3="7.22097605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81861929" y3="1.12309795" z3="6.86330246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28088203" y3="2.16832503" z3="7.13104138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21669394" y3="2.72443547" z3="7.33583458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.54880403" y3="1.23952393" z3="6.60173493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63988787" y3="2.758318" z3="6.45864852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52038868" y3="1.85307219" z3="8.41770552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3278367" y3="2.79649714" z3="8.97000857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.15592307" y3="1.23292804" z3="9.08046349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.19332361" y3="1.11523276" z3="8.17700194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35912466" y3="0.25421309" z3="7.49959136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.82429307" y3="0.69200106" z3="9.12851868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11117279" y3="2.02737483" z3="7.60786474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27937043" y3="2.71156338" z3="6.59775432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35780452" y3="2.35262196" z3="8.37299908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.644,-2.1495,3.1705;-.4701,-1.654,2.1965;-.6228,-3.2415,3.0026;.2098,-1.8962,3.826;-1.9602,-1.699,3.7981;-2.1246,-2.2265,4.7533;-2.8054,-1.9962,3.1487;-2.0263,-.1901,4.0432;-1.9944,.3376,3.0678;-1.1199,.1257,4.5959;-3.2633,.2462,4.8372;-4.1764,-.1101,4.3279;-3.3133,1.3478,4.8998;-3.27,-.3418,6.2515;-2.2366,-.2719,8.5532;-3.0644,-.9704,8.7734;-2.2315,.4897,9.3635;-.9125,-1.0544,8.6331;-.801,-1.4894,9.6485;-.0615,-.3553,8.5002;-.8065,-2.1672,7.5923;-.8372,-1.7089,6.5878;-1.7097,-2.8027,7.6474;.4488,-3.0284,7.7157;.4796,-3.5007,8.7173;1.3459,-2.3813,7.6573;.5331,-4.1117,6.6415;.5309,-3.6647,5.6311;1.4481,-4.7242,6.7419;-.338,-4.7894,6.6991;-3.9639,-1.3602,6.472;-2.5228,.3601,7.221;-1.8186,1.1231,6.8633;-7.2809,2.1683,7.131;-8.2167,2.7244,7.3358;-7.5488,1.2395,6.6017;-6.6399,2.7583,6.4586;-6.5204,1.8531,8.4177;-6.3278,2.7965,8.97;-7.1559,1.2329,9.0805;-5.1933,1.1152,8.177;-5.3591,.2542,7.4996;-4.8243,.692,9.1285;-4.1112,2.0274,7.6079;-4.2794,2.7116,6.5978;-3.3578,2.3526,8.373;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724368603111</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">0.003582638276 0.000656550990 0.042857771850 0.008509115724</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">-0.005373794 -0.001534415 0.000174010 0.000330006 0.000408161 0.000602964 0.000718063 0.001202483 0.001264013 0.001898185 0.002127988 0.003029123 0.003184779 0.003537743 0.003887074 0.003946109 0.005140673 0.006788415 0.008673703 0.009397604 0.010371129 0.012077129 0.014547182 0.015834173 0.017813788 0.019073399 0.022837274 0.024784583 0.026687033 0.027686140 0.029029802 0.032648368 0.033704724 0.034909380 0.037280712 0.038959610 0.041539084 0.046236515 0.047952185 0.049226173 0.050182203 0.050327963 0.050934390 0.051241114 0.052910481 0.054919392 0.056142189 0.060190762 0.063277385 0.065552757 0.070010103 0.071311321 0.072961101 0.074795830 0.075891342 0.078234261 0.079285814 0.081459901 0.082931604 0.086073355 0.090176787 0.100486772 0.101514144 0.105285222 0.110356740 0.112930611 0.113829925 0.114036365 0.122976769 0.129542728 0.134249960 0.137637061 0.138487361 0.141909847 0.153545841 0.154700041 0.157770683 0.159816797 0.161638878 0.176613306 0.178383157 0.183710873 0.194916769 0.205082513 0.213435900 0.217116257 0.222530262 0.238962205 0.253190114 0.255823147 0.293497154 0.312057274 0.337614047 0.387336894 0.419140229 0.469816513 0.505978341 0.524038603 0.566310867 0.584786649 0.623404045 0.625660805 0.680675744 0.729847874 0.741612934 0.756847642 0.761803197 0.766003210 0.769789176 0.776325738 0.778742029 0.784246032 0.787338091 0.803864691 0.808233015 0.815527977 0.824004423 0.836890263 0.844353963 0.850470057 0.859319536 0.864983538 0.895412769 0.900871157 0.902508287 0.908543768 0.912014802 0.914851825 0.927104127 0.979762918 1.374284270 1.470077834</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="-0.63901659" y3="-2.13859349" z3="3.17402655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46323159" y3="-1.64310408" z3="2.2001494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.61494818" y3="-3.23096237" z3="3.00674298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21206993" y3="-1.88263643" z3="3.83194322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95838587" y3="-1.69160291" z3="3.79785636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12368513" y3="-2.21974738" z3="4.75267048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80126187" y3="-1.99127267" z3="3.14630562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02992917" y3="-0.18310875" z3="4.04295309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00160727" y3="0.34466512" z3="3.06765189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12438428" y3="0.1364673" z3="4.59478317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26763942" y3="0.24692916" z3="4.83849295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17984912" y3="-0.11440616" z3="4.33089694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32352953" y3="1.34815834" z3="4.90143516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27008874" y3="-0.33934554" z3="6.25326309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23160073" y3="-0.26524821" z3="8.55272106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06045074" y3="-0.96127016" z3="8.77773335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22158614" y3="0.49828774" z3="9.36123815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90915979" y3="-1.05115639" z3="8.62926006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.79499259" y3="-1.48350301" z3="9.64554293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05650451" y3="-0.35474262" z3="8.49126099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.81002092" y3="-2.16728532" z3="7.59122593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84079728" y3="-1.71153248" z3="6.58557386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.71529849" y3="-2.79910946" z3="7.64984896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44135985" y3="-3.03426803" z3="7.71407966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47188037" y3="-3.50407738" z3="8.71680922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.34173167" y3="-2.3919431" z3="7.65205228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51757618" y3="-4.1209221" z3="6.64249999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.51653504" y3="-3.67695014" z3="5.63093113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42910031" y3="-4.73806497" z3="6.74314195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.35697984" y3="-4.793512" z3="6.70326072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96453211" y3="-1.35670373" z3="6.47766351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52191946" y3="0.36517492" z3="7.22052135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81755022" y3="1.12677444" z3="6.85973849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.27394209" y3="2.14951882" z3="7.12338153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21484713" y3="2.70189131" z3="7.31305648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.52413303" y3="1.19666616" z3="6.60770511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63594054" y3="2.73501462" z3="6.44349546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51616396" y3="1.8548707" z3="8.4182911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33081729" y3="2.79591947" z3="8.96618339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.15473069" y3="1.2386926" z3="9.07819198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.18693042" y3="1.11911431" z3="8.18735543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35147497" y3="0.25745382" z3="7.51767804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.82020167" y3="0.70474843" z3="9.14106165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10557645" y3="2.02777192" z3="7.60946541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28092354" y3="2.70949677" z3="6.59755853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3495908" y3="2.35790918" z3="8.37018963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.639,-2.1386,3.174;-.4632,-1.6431,2.2001;-.6149,-3.231,3.0067;.2121,-1.8826,3.8319;-1.9584,-1.6916,3.7979;-2.1237,-2.2197,4.7527;-2.8013,-1.9913,3.1463;-2.0299,-.1831,4.043;-2.0016,.3447,3.0677;-1.1244,.1365,4.5948;-3.2676,.2469,4.8385;-4.1798,-.1144,4.3309;-3.3235,1.3482,4.9014;-3.2701,-.3393,6.2533;-2.2316,-.2652,8.5527;-3.0605,-.9613,8.7777;-2.2216,.4983,9.3612;-.9092,-1.0512,8.6293;-.795,-1.4835,9.6455;-.0565,-.3547,8.4913;-.81,-2.1673,7.5912;-.8408,-1.7115,6.5856;-1.7153,-2.7991,7.6498;.4414,-3.0343,7.7141;.4719,-3.5041,8.7168;1.3417,-2.3919,7.6521;.5176,-4.1209,6.6425;.5165,-3.677,5.6309;1.4291,-4.7381,6.7431;-.357,-4.7935,6.7033;-3.9645,-1.3567,6.4777;-2.5219,.3652,7.2205;-1.8176,1.1268,6.8597;-7.2739,2.1495,7.1234;-8.2148,2.7019,7.3131;-7.5241,1.1967,6.6077;-6.6359,2.735,6.4435;-6.5162,1.8549,8.4183;-6.3308,2.7959,8.9662;-7.1547,1.2387,9.0782;-5.1869,1.1191,8.1874;-5.3515,.2575,7.5177;-4.8202,.7047,9.1411;-4.1056,2.0278,7.6095;-4.2809,2.7095,6.5976;-3.3496,2.3579,8.3702;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724320661398</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">0.007051462536 0.001146539443 0.032056994624 0.008512636330</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">-0.005577390 -0.004129092 0.000174256 0.000329716 0.000407299 0.000605686 0.000719875 0.001225878 0.001277534 0.001958262 0.002143597 0.003030030 0.003220632 0.003615562 0.003944773 0.004012528 0.005143429 0.006792568 0.008679894 0.009396402 0.010439458 0.012075176 0.014987341 0.015834751 0.017815630 0.019116686 0.023536174 0.024852509 0.026843466 0.027693559 0.029043124 0.032656084 0.033704809 0.035003791 0.038942997 0.039802198 0.041546317 0.046238568 0.048326529 0.049231029 0.050196947 0.050327888 0.050934096 0.051242286 0.052906411 0.054915520 0.056147912 0.060201383 0.063278026 0.065552631 0.070013019 0.071311288 0.072962050 0.074795817 0.075900270 0.078243555 0.079287069 0.081466408 0.082947568 0.086073886 0.090176093 0.101148021 0.101589037 0.105409903 0.110364247 0.112930449 0.113832788 0.114071838 0.122990155 0.129565822 0.134270576 0.137781752 0.138620631 0.142456714 0.153586569 0.154705448 0.158036223 0.159827281 0.161654842 0.177525590 0.179066914 0.183721838 0.194917238 0.205219703 0.213522146 0.217123771 0.222598243 0.238959380 0.253213745 0.255825404 0.293501543 0.312056979 0.337631028 0.387610554 0.419155411 0.469816437 0.506778378 0.524107190 0.566311309 0.584795813 0.623579164 0.625695664 0.680680263 0.730714845 0.741623151 0.756852770 0.761803088 0.766003366 0.769794970 0.776325468 0.778801780 0.784300968 0.788651519 0.803865198 0.808241444 0.815597123 0.826963378 0.836893489 0.844364342 0.851814253 0.859334937 0.864984038 0.895415234 0.900909790 0.902560597 0.908543933 0.912013300 0.914851772 0.927105039 0.979763384 1.374349324 1.470137625</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="-0.63642041" y3="-2.13273677" z3="3.17742324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.45729137" y3="-1.63779988" z3="2.20391753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.61246005" y3="-3.22488135" z3="3.01050892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21326526" y3="-1.87771872" z3="3.83775954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9572932" y3="-1.68422207" z3="3.79712131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12528975" y3="-2.21120267" z3="4.75214936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.7985055" y3="-1.98412002" z3="3.14350399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02953763" y3="-0.17553247" z3="4.0410114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00197374" y3="0.35202776" z3="3.06547769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12402485" y3="0.144921" z3="4.59240697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26729929" y3="0.25422338" z3="4.83691192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18022723" y3="-0.10626839" z3="4.32951559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32207711" y3="1.35597353" z3="4.89911705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27095278" y3="-0.33168519" z3="6.25234054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22547189" y3="-0.26366435" z3="8.54946191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0572593" y3="-0.95587497" z3="8.77558686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21274691" y3="0.50130925" z3="9.35668822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9058255" y3="-1.0542115" z3="8.62770958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.79226649" y3="-1.48437652" z3="9.64497994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05103654" y3="-0.36099073" z3="8.48708038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.81162655" y3="-2.17301192" z3="7.59232951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84456544" y3="-1.7195357" z3="6.58575702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.71802033" y3="-2.80298329" z3="7.65507884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.43828558" y3="-3.0419546" z3="7.71398467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47074559" y3="-3.5093972" z3="8.71776852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3394935" y3="-2.40150577" z3="7.64801666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.50945884" y3="-4.13099589" z3="6.64471843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50638995" y3="-3.68940184" z3="5.63210797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41983322" y3="-4.74989069" z3="6.74439175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.36633468" y3="-4.80150948" z3="6.70946296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97581574" y3="-1.34241193" z3="6.47901614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5120734" y3="0.36425249" z3="7.21580503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80929272" y3="1.12746108" z3="6.85559797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.27820606" y3="2.12159685" z3="7.11678693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21837996" y3="2.66983431" z3="7.30813272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.53340295" y3="1.18314853" z3="6.60782551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64418966" y3="2.70757262" z3="6.4319966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51797837" y3="1.85014452" z3="8.41496412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34635965" y3="2.81731582" z3="8.94456532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.14646907" y3="1.23590684" z3="9.09106737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.17950368" y3="1.12624631" z3="8.19741156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33405191" y3="0.25033887" z3="7.53831638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.80880657" y3="0.72728505" z3="9.15733491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10788948" y3="2.04128884" z3="7.61173208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28820026" y3="2.71876015" z3="6.59985608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34231471" y3="2.36873293" z3="8.3631913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6364,-2.1327,3.1774;-.4573,-1.6378,2.2039;-.6125,-3.2249,3.0105;.2133,-1.8777,3.8378;-1.9573,-1.6842,3.7971;-2.1253,-2.2112,4.7521;-2.7985,-1.9841,3.1435;-2.0295,-.1755,4.041;-2.002,.352,3.0655;-1.124,.1449,4.5924;-3.2673,.2542,4.8369;-4.1802,-.1063,4.3295;-3.3221,1.356,4.8991;-3.271,-.3317,6.2523;-2.2255,-.2637,8.5495;-3.0573,-.9559,8.7756;-2.2127,.5013,9.3567;-.9058,-1.0542,8.6277;-.7923,-1.4844,9.645;-.051,-.361,8.4871;-.8116,-2.173,7.5923;-.8446,-1.7195,6.5858;-1.718,-2.803,7.6551;.4383,-3.042,7.714;.4707,-3.5094,8.7178;1.3395,-2.4015,7.648;.5095,-4.131,6.6447;.5064,-3.6894,5.6321;1.4198,-4.7499,6.7444;-.3663,-4.8015,6.7095;-3.9758,-1.3424,6.479;-2.5121,.3643,7.2158;-1.8093,1.1275,6.8556;-7.2782,2.1216,7.1168;-8.2184,2.6698,7.3081;-7.5334,1.1831,6.6078;-6.6442,2.7076,6.432;-6.518,1.8501,8.415;-6.3464,2.8173,8.9446;-7.1465,1.2359,9.0911;-5.1795,1.1262,8.1974;-5.3341,.2503,7.5383;-4.8088,.7273,9.1573;-4.1079,2.0413,7.6117;-4.2882,2.7188,6.5999;-3.3423,2.3687,8.3632;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724274714814</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">0.008308888337 0.001557098345 0.027650424498 0.008510521843</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">-0.009264825 -0.002937988 0.000173353 0.000330835 0.000408436 0.000605737 0.000719496 0.001224481 0.001299023 0.001958369 0.002156765 0.003031059 0.003223891 0.003618916 0.003948373 0.004078248 0.005143853 0.006810808 0.008683171 0.009421510 0.010478227 0.012142929 0.015182984 0.015839736 0.017816109 0.019109807 0.023519531 0.024848538 0.026875543 0.027693243 0.029045125 0.032669345 0.033775700 0.034998362 0.038949866 0.041432438 0.041919156 0.046282530 0.049222959 0.050051337 0.050325789 0.050924141 0.051199116 0.051954011 0.053083095 0.055118469 0.056147115 0.060888960 0.063277712 0.065553236 0.070014176 0.071320282 0.072966341 0.074793400 0.075912766 0.078256433 0.079286978 0.081472058 0.083036110 0.086072161 0.090175636 0.101458781 0.102035004 0.105543332 0.110367875 0.112932463 0.113836411 0.114255607 0.122999199 0.129574108 0.134315874 0.137763464 0.138635323 0.143210392 0.153684645 0.154709608 0.158842063 0.159851826 0.161674863 0.177910530 0.182275967 0.183818763 0.194918892 0.205992043 0.213703112 0.217129397 0.222629853 0.238950871 0.253182586 0.255824990 0.293508521 0.312058578 0.337634614 0.387602130 0.419155946 0.469820750 0.507595992 0.524189021 0.566311582 0.584796496 0.624950220 0.627211051 0.680684859 0.732478165 0.741627482 0.756856912 0.761803216 0.766004552 0.769801030 0.776343098 0.780288020 0.784384656 0.789846128 0.803875508 0.808247452 0.815639589 0.831756632 0.836897623 0.844378489 0.854461696 0.859444737 0.864984178 0.895415129 0.900960077 0.902815343 0.908549373 0.912116425 0.914851765 0.927105056 0.979769929 1.374360498 1.470136602</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="-0.62923296" y3="-2.12006921" z3="3.17935384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44889384" y3="-1.61941964" z3="2.20895506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.59794615" y3="-3.21133653" z3="3.00772461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2154303" y3="-1.862767" z3="3.84485731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95529926" y3="-1.68198941" z3="3.79510257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12427101" y3="-2.21401383" z3="4.74731065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79192179" y3="-1.98375167" z3="3.13663242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03514987" y3="-0.17407438" z3="4.04417843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00846679" y3="0.35692761" z3="3.07045179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1310878" y3="0.14838248" z3="4.5973809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27566591" y3="0.24906411" z3="4.84076174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18774166" y3="-0.1166258" z3="4.33411717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33687282" y3="1.35086922" z3="4.90472229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27207577" y3="-0.33742098" z3="6.25565562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22509641" y3="-0.25776217" z3="8.55214435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05465618" y3="-0.95004675" z3="8.78527357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20760814" y3="0.5090348" z3="9.3573495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90487223" y3="-1.04743619" z3="8.62392435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78563611" y3="-1.47551859" z3="9.6414704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05113563" y3="-0.35450526" z3="8.47736776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.81655948" y3="-2.16837916" z3="7.59037444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84993409" y3="-1.7168893" z3="6.58286817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.72540004" y3="-2.79464507" z3="7.65588772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.43058842" y3="-3.04163303" z3="7.71075698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4642782" y3="-3.50656771" z3="8.71571765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.33419584" y3="-2.4048443" z3="7.64027202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49396131" y3="-4.13398951" z3="6.64426782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.48994171" y3="-3.69501431" z3="5.63044297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40189506" y3="-4.75683967" z3="6.74295016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.38482642" y3="-4.80036535" z3="6.71347193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96378945" y3="-1.35503028" z3="6.48417692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52102096" y3="0.36886718" z3="7.21927556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81758576" y3="1.12921033" z3="6.85377853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.26783179" y3="2.11650484" z3="7.10994688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21044683" y3="2.66793558" z3="7.28940179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.51682628" y3="1.1554981" z3="6.61623748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63044754" y3="2.6891955" z3="6.41624385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51222136" y3="1.85562843" z3="8.41044407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32772802" y3="2.80948252" z3="8.93236006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.14409762" y3="1.2512349" z3="9.09228931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.17789877" y3="1.12359411" z3="8.20056684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3284553" y3="0.23272535" z3="7.55170721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.80704627" y3="0.73950846" z3="9.17311799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09919175" y3="2.02888273" z3="7.61098464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27799955" y3="2.70689614" z3="6.59837016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34132205" y3="2.36194893" z3="8.36724276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6292,-2.1201,3.1794;-.4489,-1.6194,2.209;-.5979,-3.2113,3.0077;.2154,-1.8628,3.8449;-1.9553,-1.682,3.7951;-2.1243,-2.214,4.7473;-2.7919,-1.9838,3.1366;-2.0351,-.1741,4.0442;-2.0085,.3569,3.0705;-1.1311,.1484,4.5974;-3.2757,.2491,4.8408;-4.1877,-.1166,4.3341;-3.3369,1.3509,4.9047;-3.2721,-.3374,6.2557;-2.2251,-.2578,8.5521;-3.0547,-.95,8.7853;-2.2076,.509,9.3573;-.9049,-1.0474,8.6239;-.7856,-1.4755,9.6415;-.0511,-.3545,8.4774;-.8166,-2.1684,7.5904;-.8499,-1.7169,6.5829;-1.7254,-2.7946,7.6559;.4306,-3.0416,7.7108;.4643,-3.5066,8.7157;1.3342,-2.4048,7.6403;.494,-4.134,6.6443;.4899,-3.695,5.6304;1.4019,-4.7568,6.743;-.3848,-4.8004,6.7135;-3.9638,-1.355,6.4842;-2.521,.3689,7.2193;-1.8176,1.1292,6.8538;-7.2678,2.1165,7.1099;-8.2104,2.6679,7.2894;-7.5168,1.1555,6.6162;-6.6304,2.6892,6.4162;-6.5122,1.8556,8.4104;-6.3277,2.8095,8.9324;-7.1441,1.2512,9.0923;-5.1779,1.1236,8.2006;-5.3285,.2327,7.5517;-4.807,.7395,9.1731;-4.0992,2.0289,7.611;-4.278,2.7069,6.5984;-3.3413,2.3619,8.3672;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724272937954</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">0.009866023364 0.001485648806 0.033989921239 0.008513061723</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">-0.013461062 -0.003252566 0.000174322 0.000333535 0.000408454 0.000606280 0.000719121 0.001223592 0.001297175 0.001958398 0.002160924 0.003032998 0.003232067 0.003640318 0.003964491 0.004116592 0.005173473 0.006816159 0.008884431 0.009437205 0.010475956 0.012265548 0.015221342 0.015851080 0.017813428 0.019179759 0.024132200 0.025037173 0.027028827 0.027698081 0.029080503 0.032681680 0.034443418 0.035179997 0.038949754 0.041405833 0.041842664 0.046311318 0.049224385 0.050107387 0.050325896 0.050929869 0.051228147 0.052660221 0.054066585 0.055942547 0.056235140 0.063194346 0.063301374 0.065557478 0.070016018 0.071379223 0.072968660 0.074828921 0.075909749 0.078260675 0.079290916 0.081495235 0.083123879 0.086164485 0.090223600 0.101490447 0.102340548 0.105587254 0.110369555 0.112932568 0.113836365 0.114270851 0.122998261 0.129576853 0.134363231 0.138162223 0.138789920 0.143281327 0.153766122 0.154709232 0.159376823 0.159874267 0.161671478 0.177904084 0.182645895 0.183812648 0.194924929 0.207626914 0.213919047 0.217131491 0.222634219 0.239052515 0.253273218 0.255824343 0.293521032 0.312064196 0.337677917 0.388439416 0.419216722 0.469821563 0.507569901 0.524187242 0.566315831 0.584796702 0.625236223 0.633475546 0.680698080 0.732814665 0.741628235 0.756873481 0.761803470 0.766008598 0.769816003 0.776408358 0.783973840 0.785483348 0.789847145 0.803876270 0.808250182 0.815642496 0.831689827 0.836903639 0.844380550 0.855798802 0.859544446 0.864985189 0.895424712 0.900963941 0.902808793 0.908549924 0.912278114 0.914853880 0.927104860 0.979792533 1.374431170 1.470310141</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="-0.62592815" y3="-2.11285207" z3="3.18400328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.43953917" y3="-1.60853117" z3="2.21672967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.59713459" y3="-3.20404488" z3="3.00777465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21663775" y3="-1.86047846" z3="3.85506701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95450627" y3="-1.67399415" z3="3.794354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.1278527" y3="-2.20631791" z3="4.74553419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78836852" y3="-1.9757371" z3="3.13213638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03591371" y3="-0.16641347" z3="4.04352205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01082898" y3="0.36407259" z3="3.06960827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.13273945" y3="0.15756631" z3="4.59632545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27621576" y3="0.25234762" z3="4.84068521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18500929" y3="-0.11853681" z3="4.33548616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34326277" y3="1.35252559" z3="4.90314018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27064218" y3="-0.33205346" z3="6.25637235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21882329" y3="-0.25376756" z3="8.55042121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05076537" y3="-0.94259339" z3="8.78590003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19737281" y3="0.51423076" z3="9.35430723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90148171" y3="-1.04857268" z3="8.62137866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78119553" y3="-1.47450402" z3="9.63965848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04532733" y3="-0.35916499" z3="8.47066982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.82005273" y3="-2.17263395" z3="7.59059787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.85652053" y3="-1.7238308" z3="6.58205926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.72999907" y3="-2.79661149" z3="7.66139118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.42588341" y3="-3.04771436" z3="7.7085548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4634061" y3="-3.50866167" z3="8.71520456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.33012483" y3="-2.41270324" z3="7.63137471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48264441" y3="-4.14413495" z3="6.64601894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.47429982" y3="-3.70903977" z3="5.63055034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39015968" y3="-4.76753504" z3="6.74273813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.3964677" y3="-4.80905112" z3="6.7221526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96679913" y3="-1.34676386" z3="6.48784242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51402829" y3="0.37199659" z3="7.21704858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8103334" y3="1.13107451" z3="6.85049222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.26825888" y3="2.09023145" z3="7.10461813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22115305" y3="2.63394566" z3="7.27076332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.50499296" y3="1.12301872" z3="6.61941091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63556601" y3="2.6629699" z3="6.4107581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50958622" y3="1.85482833" z3="8.41379091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34222806" y3="2.82757313" z3="8.92356093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.14035839" y3="1.25389627" z3="9.09507767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.16777941" y3="1.13162596" z3="8.21305198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32029825" y3="0.25719462" z3="7.56465446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.80440178" y3="0.74424951" z3="9.17397285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09462825" y3="2.03768434" z3="7.6154233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28413278" y3="2.71302136" z3="6.60116874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3266323" y3="2.37264537" z3="8.36253705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6259,-2.1129,3.184;-.4395,-1.6085,2.2167;-.5971,-3.204,3.0078;.2166,-1.8605,3.8551;-1.9545,-1.674,3.7944;-2.1279,-2.2063,4.7455;-2.7884,-1.9757,3.1321;-2.0359,-.1664,4.0435;-2.0108,.3641,3.0696;-1.1327,.1576,4.5963;-3.2762,.2523,4.8407;-4.185,-.1185,4.3355;-3.3433,1.3525,4.9031;-3.2706,-.3321,6.2564;-2.2188,-.2538,8.5504;-3.0508,-.9426,8.7859;-2.1974,.5142,9.3543;-.9015,-1.0486,8.6214;-.7812,-1.4745,9.6397;-.0453,-.3592,8.4707;-.8201,-2.1726,7.5906;-.8565,-1.7238,6.5821;-1.73,-2.7966,7.6614;.4259,-3.0477,7.7086;.4634,-3.5087,8.7152;1.3301,-2.4127,7.6314;.4826,-4.1441,6.646;.4743,-3.709,5.6306;1.3902,-4.7675,6.7427;-.3965,-4.8091,6.7222;-3.9668,-1.3468,6.4878;-2.514,.372,7.217;-1.8103,1.1311,6.8505;-7.2683,2.0902,7.1046;-8.2212,2.6339,7.2708;-7.505,1.123,6.6194;-6.6356,2.663,6.4108;-6.5096,1.8548,8.4138;-6.3422,2.8276,8.9236;-7.1404,1.2539,9.0951;-5.1678,1.1316,8.2131;-5.3203,.2572,7.5647;-4.8044,.7442,9.174;-4.0946,2.0377,7.6154;-4.2841,2.713,6.6012;-3.3266,2.3726,8.3625;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724250281579</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">0.008196111247 0.001569637508 0.025853283424 0.008512371012</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">-0.015931889 -0.003881229 0.000179741 0.000330617 0.000408437 0.000607686 0.000720003 0.001222988 0.001296421 0.001958390 0.002157725 0.003033054 0.003236950 0.003642550 0.003964014 0.004117356 0.005182541 0.006869838 0.009066136 0.009450227 0.010506627 0.012256185 0.015702709 0.015853596 0.017816789 0.019230587 0.024536220 0.025627117 0.027638854 0.027851528 0.029361899 0.032682357 0.034754138 0.036612805 0.038952893 0.041458572 0.042083382 0.046338205 0.049225047 0.050130902 0.050325901 0.050928566 0.051230449 0.052638659 0.054031432 0.055929027 0.056202810 0.063273445 0.064848398 0.065581646 0.070017483 0.071419165 0.072968288 0.074855195 0.075914478 0.078290818 0.079295353 0.081575576 0.083977872 0.086576758 0.090433896 0.101493063 0.102400587 0.105598562 0.110370181 0.112932628 0.113838240 0.114311469 0.122998240 0.129593824 0.134389000 0.138352041 0.139698783 0.143278092 0.153815725 0.154709560 0.159468393 0.159871847 0.161688950 0.177922971 0.182786427 0.183915002 0.194931587 0.208065061 0.213907949 0.217138986 0.222846267 0.239176916 0.253233946 0.255834001 0.293613855 0.312116182 0.337900398 0.391555610 0.419425890 0.469821380 0.508686970 0.524243547 0.566316318 0.584796741 0.625282578 0.639069645 0.680744261 0.732812957 0.741635486 0.756921453 0.761803485 0.766034485 0.769840252 0.776417353 0.784230087 0.789092655 0.790619379 0.803879406 0.808252060 0.815658428 0.834676651 0.836908610 0.844410436 0.856006591 0.859548649 0.864991045 0.895445254 0.901101784 0.903723351 0.908559550 0.912471793 0.914860996 0.927104952 0.979792611 1.374808289 1.470418631</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="-0.61855374" y3="-2.1010913" z3="3.18810232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42638154" y3="-1.59085604" z3="2.22483611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.58549384" y3="-3.19055124" z3="3.00590335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21814571" y3="-1.85044481" z3="3.86614092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95172898" y3="-1.66845201" z3="3.79246667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12836514" y3="-2.20402857" z3="4.74130798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78123991" y3="-1.97019206" z3="3.12479988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03956361" y3="-0.16206497" z3="4.04625172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01664766" y3="0.37200216" z3="3.07429836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.13799848" y3="0.16458302" z3="4.60034482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28243951" y3="0.24861361" z3="4.84420946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.19085437" y3="-0.12859686" z3="4.34030682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35594715" y3="1.34958668" z3="4.90679065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27230309" y3="-0.33234052" z3="6.26096946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2151289" y3="-0.24581855" z3="8.55213958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0473984" y3="-0.93218746" z3="8.79392791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18724583" y3="0.52403402" z3="9.35420129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89914214" y3="-1.04366871" z3="8.61719007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.77463739" y3="-1.46723756" z3="9.63598429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04197513" y3="-0.35682233" z3="8.46029078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.82538288" y3="-2.17099041" z3="7.58921943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.86465906" y3="-1.72527674" z3="6.57941845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73641291" y3="-2.79245075" z3="7.66571897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41859653" y3="-3.04967281" z3="7.70414142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4601447" y3="-3.50638763" z3="8.71258724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.32473628" y3="-2.41800383" z3="7.61913061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46579304" y3="-4.15136258" z3="6.64620781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.4518867" y3="-3.72113558" z3="5.62870531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37263212" y3="-4.77637301" z3="6.73988805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.41428376" y3="-4.81410067" z3="6.73115093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96659354" y3="-1.34697059" z3="6.49827544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51703704" y3="0.37840784" z3="7.21933243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81266531" y3="1.13496648" z3="6.84813438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.26203407" y3="2.07298642" z3="7.09670017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20538935" y3="2.61855402" z3="7.26421438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.50170003" y3="1.10771273" z3="6.62223646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6284271" y3="2.64001896" z3="6.3946493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50634431" y3="1.85279245" z3="8.40445214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33922225" y3="2.82997707" z3="8.90202345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.13471774" y3="1.25942828" z3="9.09861428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.16419039" y3="1.13034512" z3="8.21447616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30856494" y3="0.23134134" z3="7.57829238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.7965366" y3="0.76126085" z3="9.19233768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.08759287" y3="2.0322714" z3="7.61360738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27477949" y3="2.70724929" z3="6.59989882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32632545" y3="2.37140207" z3="8.36401277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6186,-2.1011,3.1881;-.4264,-1.5909,2.2248;-.5855,-3.1906,3.0059;.2181,-1.8504,3.8661;-1.9517,-1.6685,3.7925;-2.1284,-2.204,4.7413;-2.7812,-1.9702,3.1248;-2.0396,-.1621,4.0463;-2.0166,.372,3.0743;-1.138,.1646,4.6003;-3.2824,.2486,4.8442;-4.1909,-.1286,4.3403;-3.3559,1.3496,4.9068;-3.2723,-.3323,6.261;-2.2151,-.2458,8.5521;-3.0474,-.9322,8.7939;-2.1872,.524,9.3542;-.8991,-1.0437,8.6172;-.7746,-1.4672,9.636;-.042,-.3568,8.4603;-.8254,-2.171,7.5892;-.8647,-1.7253,6.5794;-1.7364,-2.7925,7.6657;.4186,-3.0497,7.7041;.4601,-3.5064,8.7126;1.3247,-2.418,7.6191;.4658,-4.1514,6.6462;.4519,-3.7211,5.6287;1.3726,-4.7764,6.7399;-.4143,-4.8141,6.7312;-3.9666,-1.347,6.4983;-2.517,.3784,7.2193;-1.8127,1.135,6.8481;-7.262,2.073,7.0967;-8.2054,2.6186,7.2642;-7.5017,1.1077,6.6222;-6.6284,2.64,6.3946;-6.5063,1.8528,8.4045;-6.3392,2.83,8.902;-7.1347,1.2594,9.0986;-5.1642,1.1303,8.2145;-5.3086,.2313,7.5783;-4.7965,.7613,9.1923;-4.0876,2.0323,7.6136;-4.2748,2.7072,6.5999;-3.3263,2.3714,8.364;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724280697470</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">0.008288824080 0.001154420691 0.035663476962 0.008510032079</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">-0.016546953 -0.002592921 0.000180085 0.000335666 0.000411054 0.000609311 0.000727764 0.001222841 0.001333273 0.001960477 0.002184398 0.003034345 0.003237710 0.003642903 0.003971810 0.004119643 0.005196450 0.006883256 0.009089754 0.009529358 0.010513946 0.012257135 0.015847358 0.016003553 0.017818873 0.019232746 0.024580413 0.025745677 0.027669783 0.028129794 0.029625472 0.032682864 0.034764289 0.037169718 0.038957064 0.041482634 0.042539277 0.046364199 0.049229123 0.050139737 0.050326830 0.050927279 0.051230700 0.052785350 0.054208695 0.056022004 0.056391607 0.063271775 0.065047606 0.065591070 0.070021361 0.071420520 0.072972244 0.074874560 0.075915088 0.078321952 0.079297462 0.081605238 0.084535086 0.086959073 0.090638979 0.101492914 0.102456963 0.105604934 0.110372398 0.112933549 0.113839579 0.114513322 0.122998954 0.129598116 0.134390819 0.138360832 0.139849907 0.143277578 0.153827562 0.154710009 0.159461914 0.159879496 0.161698222 0.177976741 0.183454724 0.184728003 0.194934287 0.208055441 0.213920711 0.217141558 0.222952930 0.239253318 0.253264617 0.255850720 0.293699398 0.312168581 0.337956666 0.393364270 0.419530762 0.469828037 0.510284248 0.524363546 0.566317918 0.584803447 0.625290186 0.639964066 0.680753828 0.733139391 0.741637997 0.756945864 0.761803443 0.766040459 0.769840685 0.776419128 0.784231756 0.789108122 0.791060226 0.803881226 0.808253610 0.815663612 0.836907153 0.841058085 0.844563362 0.856159702 0.859553771 0.865015211 0.895456861 0.901212835 0.905667724 0.908606999 0.912494622 0.914862171 0.927104510 0.979803805 1.375411451 1.470419307</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="-0.61265183" y3="-2.09226866" z3="3.19383503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.41350404" y3="-1.57753822" z3="2.23454489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57871957" y3="-3.18097866" z3="3.00646731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21934776" y3="-1.84532045" z3="3.87925144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95014022" y3="-1.66227285" z3="3.79064983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13237979" y3="-2.20081932" z3="4.7368019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77491283" y3="-1.96287712" z3="3.11657316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.04044113" y3="-0.15636126" z3="4.04810835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0162268" y3="0.38040079" z3="3.07759021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.14000901" y3="0.16974467" z3="4.60464708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28539148" y3="0.25085306" z3="4.84496453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.19194683" y3="-0.12948069" z3="4.34073469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36309223" y3="1.3512068" z3="4.90807424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27317119" y3="-0.33007649" z3="6.26148537">
                           <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="-2.17950152" y3="0.52929664" z3="9.35180837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89798495" y3="-1.04215511" z3="8.61283204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.77016044" y3="-1.46313202" z3="9.6323003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04030381" y3="-0.3576696" z3="8.45055465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.83085675" y3="-2.17265559" z3="7.58813179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.87509113" y3="-1.73023966" z3="6.57709084">
                           <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="0.4127274" y3="-3.05201896" z3="7.69915263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46090929" y3="-3.50375678" z3="8.70956728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.31854967" y3="-2.42174107" z3="7.6048402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45159612" y3="-4.15881151" z3="6.64656866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42885465" y3="-3.73387748" z3="5.62695063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35937399" y3="-4.78301492" z3="6.73597604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.42742338" y3="-4.82141402" z3="6.74239163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96419336" y3="-1.34545877" z3="6.50026996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51840909" y3="0.38253697" z3="7.21922757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8130406" y3="1.1369854" z3="6.84533004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25538266" y3="2.05501848" z3="7.09054483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21638889" y3="2.59461274" z3="7.23790177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.48212011" y3="1.07204925" z3="6.63021248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62380366" y3="2.61370851" z3="6.383734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50119014" y3="1.85744828" z3="8.40650005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33630188" y3="2.83851079" z3="8.89049086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.12890897" y3="1.27044007" z3="9.10549342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.1570951" y3="1.13358539" z3="8.22737681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30327188" y3="0.23410971" z3="7.6006981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.79258365" y3="0.77260744" z3="9.20487081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.08252174" y3="2.03103043" z3="7.6144524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27868826" y3="2.70304909" z3="6.59777183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3180191" y3="2.37678317" z3="8.36051799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6127,-2.0923,3.1938;-.4135,-1.5775,2.2345;-.5787,-3.181,3.0065;.2193,-1.8453,3.8793;-1.9501,-1.6623,3.7906;-2.1324,-2.2008,4.7368;-2.7749,-1.9629,3.1166;-2.0404,-.1564,4.0481;-2.0162,.3804,3.0776;-1.14,.1697,4.6046;-3.2854,.2509,4.845;-4.1919,-.1295,4.3407;-3.3631,1.3512,4.9081;-3.2732,-.3301,6.2615;-2.2123,-.2416,8.5514;-3.0447,-.9256,8.7978;-2.1795,.5293,9.3518;-.898,-1.0422,8.6128;-.7702,-1.4631,9.6323;-.0403,-.3577,8.4506;-.8309,-2.1727,7.5881;-.8751,-1.7302,6.5771;-1.7425,-2.7924,7.6714;.4127,-3.052,7.6992;.4609,-3.5038,8.7096;1.3185,-2.4217,7.6048;.4516,-4.1588,6.6466;.4289,-3.7339,5.627;1.3594,-4.783,6.736;-.4274,-4.8214,6.7424;-3.9642,-1.3455,6.5003;-2.5184,.3825,7.2192;-1.813,1.137,6.8453;-7.2554,2.055,7.0905;-8.2164,2.5946,7.2379;-7.4821,1.072,6.6302;-6.6238,2.6137,6.3837;-6.5012,1.8574,8.4065;-6.3363,2.8385,8.8905;-7.1289,1.2704,9.1055;-5.1571,1.1336,8.2274;-5.3033,.2341,7.6007;-4.7926,.7726,9.2049;-4.0825,2.031,7.6145;-4.2787,2.703,6.5978;-3.318,2.3768,8.3605;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724278412253</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">0.004372869193 0.000943471139 0.032601910932 0.008517092856</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">-0.016527439 -0.002177202 0.000185638 0.000331618 0.000409351 0.000614517 0.000725494 0.001241586 0.001341994 0.002000287 0.002210436 0.003037299 0.003242491 0.003653998 0.003972877 0.004209455 0.005265531 0.006890817 0.009095648 0.009621578 0.010515795 0.012264873 0.015850232 0.016208555 0.017830562 0.019233268 0.024581708 0.025776601 0.027670482 0.028225951 0.029735784 0.032685782 0.034769407 0.037192262 0.038957123 0.041482775 0.042620380 0.046362739 0.049229441 0.050139292 0.050326556 0.050926321 0.051230700 0.052894618 0.054565047 0.056104631 0.057849901 0.063271450 0.065043898 0.065590074 0.070023747 0.071427261 0.072993723 0.074923654 0.075917200 0.078320875 0.079297635 0.081611931 0.084691218 0.087087422 0.090719113 0.101492672 0.102564625 0.105633630 0.110374435 0.112933702 0.113840735 0.114714434 0.122999568 0.129598122 0.134390785 0.138362911 0.139859749 0.143274285 0.153827381 0.154709776 0.159466335 0.159881833 0.161697266 0.177986261 0.183581353 0.185626542 0.194933933 0.208154376 0.213930638 0.217140903 0.222947902 0.239248021 0.253605323 0.255892915 0.293705741 0.312173788 0.337964230 0.393884550 0.419561190 0.469832615 0.511406115 0.524503998 0.566317931 0.584804238 0.625290336 0.639976846 0.680754954 0.733318490 0.741637823 0.756945532 0.761804038 0.766040377 0.769840811 0.776425731 0.784237726 0.789349661 0.791756598 0.803881134 0.808255326 0.815677024 0.836914478 0.843405653 0.845287949 0.856322592 0.859553083 0.865042300 0.895458833 0.901242257 0.907648338 0.908849794 0.912516663 0.914862421 0.927104328 0.979814012 1.375830544 1.470438800</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="-0.60813867" y3="-2.08610992" z3="3.20163308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40190672" y3="-1.57026672" z3="2.24452777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57464999" y3="-3.1743097" z3="3.01290357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21924066" y3="-1.84146592" z3="3.89282756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.94862417" y3="-1.65499743" z3="3.79030635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13773886" y3="-2.19452205" z3="4.73455586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76935104" y3="-1.9535785" z3="3.11066737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03855312" y3="-0.1495066" z3="4.04902583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01237552" y3="0.38801186" z3="3.07910254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1394521" y3="0.17587094" z3="4.60749791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28444362" y3="0.25650919" z3="4.84446108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18955973" y3="-0.1252254" z3="4.3395043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36362059" y3="1.35652078" z3="4.90746017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27244993" y3="-0.32371311" z3="6.26121729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20868307" y3="-0.23489667" z3="8.55023748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.04191912" y3="-0.91673161" z3="8.80008056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17126836" y3="0.53649021" z3="9.34989668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89612109" y3="-1.03842743" z3="8.60784547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76419477" y3="-1.45567759" z3="9.62831688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03734004" y3="-0.35669975" z3="8.43845264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.83690088" y3="-2.17328705" z3="7.58720686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8866436" y3="-1.73501914" z3="6.57462646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74896064" y3="-2.79160248" z3="7.67863428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4064625" y3="-3.05409665" z3="7.69376451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46230614" y3="-3.49914466" z3="8.70684997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.31302365" y3="-2.42589544" z3="7.58737345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.43462371" y3="-4.16840891" z3="6.64810499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.40277457" y3="-3.74983306" z3="5.6260111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34309431" y3="-4.79289027" z3="6.73289865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.44432187" y3="-4.82993784" z3="6.75670846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96380068" y3="-1.33863938" z3="6.50078001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51758274" y3="0.3902875" z3="7.21906399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81027649" y3="1.1415643" z3="6.84350634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25651314" y3="2.0283136" z3="7.08620842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20304045" y3="2.56916428" z3="7.23957873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.48624626" y3="1.04468504" z3="6.63951877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6266265" y3="2.5811066" z3="6.36903494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49950742" y3="1.8512502" z3="8.40130861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34193879" y3="2.84271613" z3="8.87173651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.12472936" y3="1.27168919" z3="9.10774865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.14989987" y3="1.1360247" z3="8.23142722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28915363" y3="0.23138942" z3="7.61057696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.78554528" y3="0.785474" z3="9.21344948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07594986" y3="2.03225791" z3="7.61676037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27404199" y3="2.70527598" z3="6.60240167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31342438" y3="2.3807377" z3="8.36208845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6081,-2.0861,3.2016;-.4019,-1.5703,2.2445;-.5746,-3.1743,3.0129;.2192,-1.8415,3.8928;-1.9486,-1.655,3.7903;-2.1377,-2.1945,4.7346;-2.7694,-1.9536,3.1107;-2.0386,-.1495,4.049;-2.0124,.388,3.0791;-1.1395,.1759,4.6075;-3.2844,.2565,4.8445;-4.1896,-.1252,4.3395;-3.3636,1.3565,4.9075;-3.2724,-.3237,6.2612;-2.2087,-.2349,8.5502;-3.0419,-.9167,8.8001;-2.1713,.5365,9.3499;-.8961,-1.0384,8.6078;-.7642,-1.4557,9.6283;-.0373,-.3567,8.4385;-.8369,-2.1733,7.5872;-.8866,-1.735,6.5746;-1.749,-2.7916,7.6786;.4065,-3.0541,7.6938;.4623,-3.4991,8.7068;1.313,-2.4259,7.5874;.4346,-4.1684,6.6481;.4028,-3.7498,5.626;1.3431,-4.7929,6.7329;-.4443,-4.8299,6.7567;-3.9638,-1.3386,6.5008;-2.5176,.3903,7.2191;-1.8103,1.1416,6.8435;-7.2565,2.0283,7.0862;-8.203,2.5692,7.2396;-7.4862,1.0447,6.6395;-6.6266,2.5811,6.369;-6.4995,1.8513,8.4013;-6.3419,2.8427,8.8717;-7.1247,1.2717,9.1077;-5.1499,1.136,8.2314;-5.2892,.2314,7.6106;-4.7855,.7855,9.2134;-4.0759,2.0323,7.6168;-4.274,2.7053,6.6024;-3.3134,2.3807,8.3621;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724258920838</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">0.004961080141 0.000967738140 0.026436441783 0.008512260981</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">-0.016579304 -0.002343648 0.000184220 0.000338904 0.000412497 0.000609789 0.000734472 0.001235938 0.001415279 0.001994875 0.002249129 0.003053303 0.003261716 0.003702393 0.003973286 0.004347812 0.005454392 0.006904902 0.009105124 0.009753708 0.010516816 0.012317508 0.015849526 0.016365616 0.017837240 0.019238486 0.024581260 0.025789586 0.027670651 0.028262354 0.029783320 0.032701464 0.034775774 0.037192755 0.038957464 0.041483688 0.042624912 0.046366560 0.049229128 0.050144502 0.050326622 0.050925946 0.051230787 0.052918831 0.054669093 0.056123815 0.059739629 0.063272099 0.065037136 0.065591655 0.070028674 0.071485860 0.073058605 0.075067563 0.075920986 0.078334471 0.079298572 0.081629546 0.084761134 0.087165635 0.090752115 0.101494944 0.102947816 0.105742047 0.110378096 0.112934624 0.113840922 0.114874366 0.123000275 0.129597996 0.134391847 0.138373897 0.140027521 0.143272940 0.153827299 0.154710970 0.159466869 0.159882671 0.161720762 0.177984855 0.183598933 0.185834013 0.194933953 0.208132749 0.213944938 0.217163542 0.223004322 0.239250803 0.253792409 0.255964949 0.293718159 0.312177995 0.337966747 0.394108223 0.419576315 0.469832062 0.512350158 0.524671736 0.566321600 0.584804224 0.625293024 0.640009791 0.680757463 0.733319711 0.741638526 0.756955145 0.761806249 0.766041440 0.769843836 0.776426235 0.784257190 0.789347181 0.793730094 0.803881568 0.808259699 0.815677182 0.836915516 0.843789403 0.845924539 0.857683147 0.859604598 0.865058534 0.895459239 0.901286178 0.908298641 0.910254592 0.912800475 0.914884584 0.927105082 0.979820986 1.376111537 1.470505386</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="-0.60408308" y3="-2.08461653" z3="3.20801437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38924436" y3="-1.56731176" z3="2.25346513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57395896" y3="-3.17292958" z3="3.01717076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.22013891" y3="-1.84503239" z3="3.90554234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.94703429" y3="-1.64961144" z3="3.78868011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14395605" y3="-2.19034226" z3="4.73068892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76472572" y3="-1.94400517" z3="3.10321339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03392684" y3="-0.14423586" z3="4.050134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00399958" y3="0.39549676" z3="3.08154068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.13537882" y3="0.17797517" z3="4.61183884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28119415" y3="0.26287424" z3="4.84312407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18682102" y3="-0.11651623" z3="4.33621846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35873611" y3="1.36324335" z3="4.90830028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27221276" y3="-0.31795744" z3="6.25911595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2102373" y3="-0.22927706" z3="8.54911289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.04411086" y3="-0.90947638" z3="8.80151615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16867465" y3="0.54168418" z3="9.34892499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89879087" y3="-1.03531927" z3="8.60176247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76220271" y3="-1.44989095" z3="9.62272724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04006604" y3="-0.35524511" z3="8.42621452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.84553814" y3="-2.17340006" z3="7.58457496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.90168627" y3="-1.73891459" z3="6.57072543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75589886" y3="-2.79230826" z3="7.68369737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39903839" y3="-3.05235072" z3="7.68690902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46347718" y3="-3.49095595" z3="8.70227248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.30327642" y3="-2.42386967" z3="7.56972353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.42082717" y3="-4.1726339" z3="6.64855065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.37717567" y3="-3.76135057" z3="5.62390048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33220094" y3="-4.79208584" z3="6.72888349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.45317268" y3="-4.83705371" z3="6.76997411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.962984" y3="-1.33310563" z3="6.49821064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52188063" y3="0.39838349" z3="7.21951339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81229202" y3="1.14842841" z3="6.84410509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24744049" y3="2.00931422" z3="7.08399458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21497066" y3="2.54316635" z3="7.21641579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.4646775" y3="1.0182486" z3="6.64497111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.61998464" y3="2.55877986" z3="6.36790822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49272173" y3="1.8512052" z3="8.40370777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33732689" y3="2.8489476" z3="8.86097131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.11604732" y3="1.27770281" z3="9.11891218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.14429967" y3="1.13430963" z3="8.24287899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28186465" y3="0.21722115" z3="7.63443394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.78012375" y3="0.79735318" z3="9.23159691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07109098" y3="2.02633387" z3="7.61568978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27778517" y3="2.69611026" z3="6.59818876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30896329" y3="2.38347422" z3="8.3598727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6041,-2.0846,3.208;-.3892,-1.5673,2.2535;-.574,-3.1729,3.0172;.2201,-1.845,3.9055;-1.947,-1.6496,3.7887;-2.144,-2.1903,4.7307;-2.7647,-1.944,3.1032;-2.0339,-.1442,4.0501;-2.004,.3955,3.0815;-1.1354,.178,4.6118;-3.2812,.2629,4.8431;-4.1868,-.1165,4.3362;-3.3587,1.3632,4.9083;-3.2722,-.318,6.2591;-2.2102,-.2293,8.5491;-3.0441,-.9095,8.8015;-2.1687,.5417,9.3489;-.8988,-1.0353,8.6018;-.7622,-1.4499,9.6227;-.0401,-.3552,8.4262;-.8455,-2.1734,7.5846;-.9017,-1.7389,6.5707;-1.7559,-2.7923,7.6837;.399,-3.0524,7.6869;.4635,-3.491,8.7023;1.3033,-2.4239,7.5697;.4208,-4.1726,6.6486;.3772,-3.7614,5.6239;1.3322,-4.7921,6.7289;-.4532,-4.8371,6.77;-3.963,-1.3331,6.4982;-2.5219,.3984,7.2195;-1.8123,1.1484,6.8441;-7.2474,2.0093,7.084;-8.215,2.5432,7.2164;-7.4647,1.0182,6.645;-6.62,2.5588,6.3679;-6.4927,1.8512,8.4037;-6.3373,2.8489,8.861;-7.116,1.2777,9.1189;-5.1443,1.1343,8.2429;-5.2819,.2172,7.6344;-4.7801,.7974,9.2316;-4.0711,2.0263,7.6157;-4.2778,2.6961,6.5982;-3.309,2.3835,8.3599;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724239399329</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">0.007571820285 0.001087027151 0.032037122023 0.008514001188</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">-0.016817494 -0.002320155 0.000184519 0.000331907 0.000409733 0.000612044 0.000730049 0.001239252 0.001387865 0.001996821 0.002242057 0.003063659 0.003276439 0.003735296 0.003973213 0.004473281 0.005573711 0.006928677 0.009127773 0.009915411 0.010521195 0.012359315 0.015851576 0.016517424 0.017875209 0.019243880 0.024586521 0.025796394 0.027672978 0.028276399 0.029808603 0.032739354 0.034787561 0.037229553 0.038958462 0.041487876 0.042870518 0.046394202 0.049228595 0.050154288 0.050326663 0.050930314 0.051232873 0.052915883 0.054711567 0.056136435 0.061103286 0.063296902 0.065052062 0.065598866 0.070027067 0.071645539 0.073147997 0.075327801 0.075941373 0.078330174 0.079299659 0.081644578 0.084775040 0.087192676 0.090772393 0.101498366 0.103455705 0.106073768 0.110383879 0.112934288 0.113844853 0.115043100 0.122999878 0.129598384 0.134392041 0.138397756 0.140337698 0.143269871 0.153828763 0.154725113 0.159517939 0.159900711 0.161772442 0.177993210 0.183597682 0.185822858 0.194933818 0.208149719 0.214082228 0.217203749 0.223267032 0.239354350 0.253913782 0.256012612 0.293775554 0.312199678 0.337971547 0.394217290 0.419582903 0.469831879 0.512975468 0.524815825 0.566322817 0.584808035 0.625293907 0.640047826 0.680765543 0.733493394 0.741648528 0.756972508 0.761806341 0.766044078 0.769844281 0.776427230 0.784268529 0.789347458 0.797848406 0.803889908 0.808265837 0.815682402 0.836919069 0.843786817 0.845920321 0.858661482 0.859936289 0.865058695 0.895458366 0.901287946 0.908403417 0.911500390 0.914102056 0.915015975 0.927110130 0.979824746 1.376189077 1.470658489</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="-0.60365109" y3="-2.08834773" z3="3.21363996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.38078526" y3="-1.57324767" z3="2.259826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.57804706" y3="-3.17648004" z3="3.02388583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2175603" y3="-1.85271304" z3="3.91520355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.94684501" y3="-1.64516868" z3="3.78700071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.15275965" y3="-2.18596363" z3="4.72708163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76247982" y3="-1.93309121" z3="3.096503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02478497" y3="-0.13933278" z3="4.05016429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98700005" y3="0.40181112" z3="3.08255104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12619769" y3="0.17592015" z3="4.61595239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27288015" y3="0.27526744" z3="4.83842868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17799324" y3="-0.09865184" z3="4.32773669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34465924" y3="1.37564816" z3="4.9044289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27188864" y3="-0.30671515" z3="6.25378127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21298827" y3="-0.22466251" z3="8.54642656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.04680486" y3="-0.90491442" z3="8.79707708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17097131" y3="0.54383631" z3="9.34799523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9024294" y3="-1.03146187" z3="8.59724015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76341097" y3="-1.44364566" z3="9.61878893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04385656" y3="-0.35266854" z3="8.41747567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.85290687" y3="-2.17286839" z3="7.58383704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.91654593" y3="-1.74282631" z3="6.5685557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76156465" y3="-2.7934834" z3="7.69167159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39436955" y3="-3.04895069" z3="7.68148644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46814255" y3="-3.48057716" z3="8.69927331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.29698679" y3="-2.41974486" z3="7.55198006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.40856407" y3="-4.17692885" z3="6.65036971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.35484775" y3="-3.77231835" z3="5.62359077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32196841" y3="-4.79578374" z3="6.72603084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.46477856" y3="-4.84159756" z3="6.78506568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96368955" y3="-1.32099929" z3="6.48913705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5245189" y3="0.40874353" z3="7.21913587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80989678" y3="1.1540029" z3="6.84495377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2482542" y3="1.98622482" z3="7.08379331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20199438" y3="2.52112562" z3="7.22225326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.46609263" y3="0.98621148" z3="6.65975268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62155186" y3="2.52783634" z3="6.35505268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49140875" y3="1.84557775" z3="8.40441671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33988635" y3="2.84433709" z3="8.85322753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.11297009" y3="1.27717488" z3="9.12297942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13619392" y3="1.13474223" z3="8.25186379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27133625" y3="0.21865542" z3="7.64901361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.77236056" y3="0.80585464" z3="9.24120526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06546192" y3="2.0253438" z3="7.61771212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27982485" y3="2.69514491" z3="6.60116761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.304738" y3="2.39014102" z3="8.3591749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6037,-2.0883,3.2136;-.3808,-1.5732,2.2598;-.578,-3.1765,3.0239;.2176,-1.8527,3.9152;-1.9468,-1.6452,3.787;-2.1528,-2.186,4.7271;-2.7625,-1.9331,3.0965;-2.0248,-.1393,4.0502;-1.987,.4018,3.0826;-1.1262,.1759,4.616;-3.2729,.2753,4.8384;-4.178,-.0987,4.3277;-3.3447,1.3756,4.9044;-3.2719,-.3067,6.2538;-2.213,-.2247,8.5464;-3.0468,-.9049,8.7971;-2.171,.5438,9.348;-.9024,-1.0315,8.5972;-.7634,-1.4436,9.6188;-.0439,-.3527,8.4175;-.8529,-2.1729,7.5838;-.9165,-1.7428,6.5686;-1.7616,-2.7935,7.6917;.3944,-3.049,7.6815;.4681,-3.4806,8.6993;1.297,-2.4197,7.552;.4086,-4.1769,6.6504;.3548,-3.7723,5.6236;1.322,-4.7958,6.726;-.4648,-4.8416,6.7851;-3.9637,-1.321,6.4891;-2.5245,.4087,7.2191;-1.8099,1.154,6.845;-7.2483,1.9862,7.0838;-8.202,2.5211,7.2223;-7.4661,.9862,6.6598;-6.6216,2.5278,6.3551;-6.4914,1.8456,8.4044;-6.3399,2.8443,8.8532;-7.113,1.2772,9.123;-5.1362,1.1347,8.2519;-5.2713,.2187,7.649;-4.7724,.8059,9.2412;-4.0655,2.0253,7.6177;-4.2798,2.6951,6.6012;-3.3047,2.3901,8.3592;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724228259873</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">0.005132936909 0.001006525151 0.026586513712 0.008514901147</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">-0.016650843 -0.002166319 0.000182704 0.000361514 0.000408007 0.000572622 0.000724171 0.001228144 0.001378197 0.002002973 0.002243275 0.003066842 0.003287405 0.003778165 0.003973370 0.004459267 0.005563368 0.006955842 0.009162402 0.010126150 0.010531599 0.012392430 0.015850998 0.016655761 0.017860629 0.019242807 0.024582541 0.025803673 0.027678073 0.028291538 0.029841965 0.032731348 0.034784177 0.037289033 0.038959287 0.041490885 0.043336577 0.046413869 0.049227606 0.050153659 0.050326277 0.050935801 0.051237165 0.052913161 0.054710635 0.056144267 0.061306557 0.063304066 0.065049652 0.065601268 0.070030842 0.071788127 0.073229946 0.075568228 0.075951033 0.078342515 0.079305195 0.081662066 0.084794308 0.087213334 0.090781369 0.101500818 0.103918571 0.106618823 0.110393406 0.112934187 0.113844900 0.115155171 0.122999683 0.129598209 0.134391974 0.138404054 0.140591392 0.143271121 0.153828802 0.154735358 0.159642027 0.159998530 0.161845606 0.178041975 0.183633428 0.186254601 0.194937432 0.208466995 0.214342230 0.217212124 0.223424852 0.239333109 0.253863013 0.256020521 0.293849222 0.312209617 0.337983144 0.394480526 0.419593890 0.469844941 0.513313855 0.524885783 0.566332082 0.584815548 0.625299279 0.640093931 0.680770221 0.734275525 0.741648702 0.756990679 0.761813190 0.766045705 0.769845461 0.776427800 0.784275200 0.789619017 0.800243123 0.803917819 0.808268039 0.815687231 0.836920703 0.843906750 0.846174014 0.859214807 0.861354148 0.865063441 0.895457726 0.901310743 0.908412354 0.911819574 0.914737882 0.916225302 0.927109664 0.979835821 1.376188383 1.470661072</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="-0.60851981" y3="-2.09814907" z3="3.21590711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.3773449" y3="-1.58516185" z3="2.26291613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.59439553" y3="-3.18721349" z3="3.02616584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21351675" y3="-1.87152697" z3="3.92040273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.94933348" y3="-1.64180448" z3="3.78473273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.16459093" y3="-2.1822541" z3="4.72287992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.76513598" y3="-1.92042104" z3="3.09055047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0136085" y3="-0.13580822" z3="4.05015307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96648714" y3="0.40652293" z3="3.08366577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11463804" y3="0.16993364" z3="4.62041546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26092258" y3="0.28953584" z3="4.8339797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1680705" y3="-0.07421732" z3="4.31876928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32234671" y3="1.39052022" z3="4.90251752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26942773" y3="-0.29553049" z3="6.24779838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2189229" y3="-0.22088983" z3="8.54500215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0531237" y3="-0.90212328" z3="8.79266697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17747161" y3="0.54463241" z3="9.34970536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90802556" y3="-1.02717969" z3="8.59341583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76582529" y3="-1.4362242" z3="9.61585221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05017553" y3="-0.34833301" z3="8.40916713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.86040955" y3="-2.17171546" z3="7.5832194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.93109782" y3="-1.74551234" z3="6.56682574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76534243" y3="-2.79591323" z3="7.69858507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39044533" y3="-3.04313322" z3="7.67682363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47360948" y3="-3.46773675" z3="8.69685181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.28966927" y3="-2.41168864" z3="7.53640362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.40119946" y3="-4.1773142" z3="6.6530877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.33821333" y3="-3.77959937" z3="5.62413386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31753188" y3="-4.79062219" z3="6.72614109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.46674562" y3="-4.84521786" z3="6.79783622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96207777" y3="-1.31027138" z3="6.47660466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52905895" y3="0.41899098" z3="7.22029427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8097594" y3="1.16230477" z3="6.85009639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24473335" y3="1.96622165" z3="7.08707915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21393085" y3="2.4945391" z3="7.21369604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.45606584" y3="0.96764596" z3="6.66585674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62185047" y3="2.50883728" z3="6.36106363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48574303" y3="1.83801898" z3="8.40684389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33863084" y3="2.84819986" z3="8.84447522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1028768" y3="1.27180776" z3="9.13348411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13166235" y3="1.13276703" z3="8.25455915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26249246" y3="0.20789096" z3="7.6571435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76611634" y3="0.8114943" z3="9.24753919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06010669" y3="2.02186241" z3="7.6197903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27479575" y3="2.69514963" z3="6.6065286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30629157" y3="2.3891422" z3="8.36626147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6085,-2.0981,3.2159;-.3773,-1.5852,2.2629;-.5944,-3.1872,3.0262;.2135,-1.8715,3.9204;-1.9493,-1.6418,3.7847;-2.1646,-2.1823,4.7229;-2.7651,-1.9204,3.0906;-2.0136,-.1358,4.0502;-1.9665,.4065,3.0837;-1.1146,.1699,4.6204;-3.2609,.2895,4.834;-4.1681,-.0742,4.3188;-3.3223,1.3905,4.9025;-3.2694,-.2955,6.2478;-2.2189,-.2209,8.545;-3.0531,-.9021,8.7927;-2.1775,.5446,9.3497;-.908,-1.0272,8.5934;-.7658,-1.4362,9.6159;-.0502,-.3483,8.4092;-.8604,-2.1717,7.5832;-.9311,-1.7455,6.5668;-1.7653,-2.7959,7.6986;.3904,-3.0431,7.6768;.4736,-3.4677,8.6969;1.2897,-2.4117,7.5364;.4012,-4.1773,6.6531;.3382,-3.7796,5.6241;1.3175,-4.7906,6.7261;-.4667,-4.8452,6.7978;-3.9621,-1.3103,6.4766;-2.5291,.419,7.2203;-1.8098,1.1623,6.8501;-7.2447,1.9662,7.0871;-8.2139,2.4945,7.2137;-7.4561,.9676,6.6659;-6.6219,2.5088,6.3611;-6.4857,1.838,8.4068;-6.3386,2.8482,8.8445;-7.1029,1.2718,9.1335;-5.1317,1.1328,8.2546;-5.2625,.2079,7.6571;-4.7661,.8115,9.2475;-4.0601,2.0219,7.6198;-4.2748,2.6951,6.6065;-3.3063,2.3891,8.3663;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724209801873</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">0.005629825758 0.001084687410 0.027525916960 0.008515075001</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">-0.016528274 -0.002468947 0.000182646 0.000322922 0.000408336 0.000582974 0.000704532 0.001220041 0.001395293 0.002000174 0.002268170 0.003070528 0.003289486 0.003766663 0.003973651 0.004456283 0.005782184 0.006969702 0.009188778 0.010296648 0.010534197 0.012394639 0.015851095 0.016816582 0.017856970 0.019244182 0.024589116 0.025814305 0.027688586 0.028326548 0.029902613 0.032735275 0.034794275 0.037457895 0.038960036 0.041491252 0.043930478 0.046478761 0.049225885 0.050156635 0.050329018 0.050938427 0.051246819 0.052929521 0.054711022 0.056143396 0.061342057 0.063312726 0.065071040 0.065604212 0.070041218 0.071980184 0.073322638 0.075692515 0.076005531 0.078334629 0.079303766 0.081671252 0.084791394 0.087214592 0.090797360 0.101501997 0.104041986 0.107112560 0.110402245 0.112933821 0.113847305 0.115295359 0.123003878 0.129598125 0.134393160 0.138407284 0.140791181 0.143320503 0.153828739 0.154741837 0.159697325 0.160164255 0.161920348 0.178063844 0.183674564 0.187163958 0.194936980 0.208487614 0.214475690 0.217225062 0.223534781 0.239331211 0.254000328 0.256032110 0.293850008 0.312207926 0.337997079 0.395204998 0.419636190 0.469850273 0.513424384 0.524906848 0.566336323 0.584821299 0.625299634 0.640099255 0.680773892 0.734948725 0.741660010 0.756998871 0.761812984 0.766046776 0.769850659 0.776427978 0.784277287 0.789673970 0.802940840 0.804085613 0.808297825 0.815687720 0.836920686 0.844112764 0.846992150 0.859249411 0.862030528 0.865091652 0.895457464 0.901314770 0.908418769 0.911977937 0.914820228 0.918008318 0.927137925 0.979840169 1.377016949 1.470747278</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="-0.61740668" y3="-2.11184369" z3="3.21300187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.3794587" y3="-1.60143227" z3="2.26022864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6144458" y3="-3.20053175" z3="3.02330809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20609112" y3="-1.894026" z3="3.91811665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95348078" y3="-1.64036274" z3="3.78068532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.17699591" y3="-2.18004826" z3="4.71736032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.77201893" y3="-1.90726757" z3="3.08476418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99994571" y3="-0.13379582" z3="4.04966265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.94184111" y3="0.4109268" z3="3.08499947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09917468" y3="0.15915111" z3="4.62482237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24599321" y3="0.30475357" z3="4.82884494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15518629" y3="-0.04669141" z3="4.30857325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29560804" y3="1.40618283" z3="4.90148293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26628432" y3="-0.28458321" z3="6.24019198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22677908" y3="-0.21956426" z3="8.54340481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06141635" y3="-0.90236527" z3="8.78508836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18854243" y3="0.54220328" z3="9.35169151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9155666" y3="-1.02553649" z3="8.59249926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.77323023" y3="-1.43396974" z3="9.61505391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05841022" y3="-0.34614985" z3="8.40826748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.86602991" y3="-2.17138369" z3="7.58403824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94217133" y3="-1.74779692" z3="6.5669882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76750793" y3="-2.79998894" z3="7.70397342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38950964" y3="-3.03619476" z3="7.67596743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47868121" y3="-3.45690968" z3="8.69691758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.28432855" y3="-2.40058236" z3="7.53017269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.40268123" y3="-4.17395985" z3="6.65678446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.3325401" y3="-3.78108965" z3="5.62653744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32287238" y3="-4.78189921" z3="6.72831988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.4610612" y3="-4.84615544" z3="6.80884631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96115409" y3="-1.29879752" z3="6.46203331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53260378" y3="0.4278913" z3="7.22088563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80766008" y3="1.16828322" z3="6.85572334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24452397" y3="1.95792648" z3="7.09007857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20513199" y3="2.48453289" z3="7.22361885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.45326946" y3="0.95378104" z3="6.67266902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62253336" y3="2.49954328" z3="6.3594913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48521077" y3="1.83346717" z3="8.41022602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33943757" y3="2.83468452" z3="8.85088141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10225342" y3="1.26756577" z3="9.13445324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.12668198" y3="1.12711148" z3="8.26401156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25808617" y3="0.20366032" z3="7.66944551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76276666" y3="0.81045547" z3="9.2586696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05875068" y3="2.01697978" z3="7.61742038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29043453" y3="2.68597334" z3="6.59857757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30161908" y3="2.39830892" z3="8.35910932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6174,-2.1118,3.213;-.3795,-1.6014,2.2602;-.6144,-3.2005,3.0233;.2061,-1.894,3.9181;-1.9535,-1.6404,3.7807;-2.177,-2.18,4.7174;-2.772,-1.9073,3.0848;-1.9999,-.1338,4.0497;-1.9418,.4109,3.085;-1.0992,.1592,4.6248;-3.246,.3048,4.8288;-4.1552,-.0467,4.3086;-3.2956,1.4062,4.9015;-3.2663,-.2846,6.2402;-2.2268,-.2196,8.5434;-3.0614,-.9024,8.7851;-2.1885,.5422,9.3517;-.9156,-1.0255,8.5925;-.7732,-1.434,9.6151;-.0584,-.3461,8.4083;-.866,-2.1714,7.584;-.9422,-1.7478,6.567;-1.7675,-2.8,7.704;.3895,-3.0362,7.676;.4787,-3.4569,8.6969;1.2843,-2.4006,7.5302;.4027,-4.174,6.6568;.3325,-3.7811,5.6265;1.3229,-4.7819,6.7283;-.4611,-4.8462,6.8088;-3.9612,-1.2988,6.462;-2.5326,.4279,7.2209;-1.8077,1.1683,6.8557;-7.2445,1.9579,7.0901;-8.2051,2.4845,7.2236;-7.4533,.9538,6.6727;-6.6225,2.4995,6.3595;-6.4852,1.8335,8.4102;-6.3394,2.8347,8.8509;-7.1023,1.2676,9.1345;-5.1267,1.1271,8.264;-5.2581,.2037,7.6694;-4.7628,.8105,9.2587;-4.0588,2.017,7.6174;-4.2904,2.686,6.5986;-3.3016,2.3983,8.3591;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724181824462</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">0.007321908060 0.001260300100 0.027150581357 0.008513244676</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">-0.016381917 -0.003075603 0.000175187 0.000388111 0.000448005 0.000513924 0.000720420 0.001249135 0.001383277 0.002013934 0.002268350 0.003066457 0.003290098 0.003763079 0.004001301 0.004528061 0.006230495 0.006988350 0.009218886 0.010508174 0.010548040 0.012411221 0.015855211 0.017013047 0.017862130 0.019260759 0.024654456 0.025862965 0.027696689 0.028464690 0.030090413 0.032819875 0.034907537 0.037877011 0.038964112 0.041491149 0.044279958 0.046570958 0.049223541 0.050155547 0.050334852 0.050939580 0.051266564 0.052966248 0.054713241 0.056143213 0.061343084 0.063309701 0.065057758 0.065604736 0.070048863 0.072110997 0.073374995 0.075777510 0.076079087 0.078332212 0.079304347 0.081668499 0.084795758 0.087215100 0.090804927 0.101502273 0.104074267 0.107378055 0.110415741 0.112933569 0.113846164 0.115398903 0.123005976 0.129598067 0.134396419 0.138408198 0.140858000 0.143550081 0.153847576 0.154740626 0.159735303 0.160540206 0.161961712 0.178081151 0.183730685 0.188366617 0.194937160 0.208511630 0.214493721 0.217220798 0.223522497 0.239384036 0.254349509 0.256165752 0.293875791 0.312238726 0.338003667 0.397226813 0.419833174 0.469853430 0.513481120 0.524908415 0.566337727 0.584823811 0.625300046 0.640179964 0.680775254 0.735945451 0.741664311 0.756998236 0.761813374 0.766046847 0.769853560 0.776428298 0.784277109 0.790240950 0.803570498 0.804425874 0.808296176 0.815700240 0.836929112 0.844179758 0.847894457 0.859299475 0.862643927 0.865105119 0.895458437 0.901314185 0.908418072 0.912125609 0.914875854 0.919101051 0.927147607 0.979865113 1.379808907 1.471529331</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="-0.63148477" y3="-2.12752589" z3="3.20521957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.39148404" y3="-1.62186301" z3="2.25066128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64159639" y3="-3.21692591" z3="3.01742545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19706492" y3="-1.91772938" z3="3.90682192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96039723" y3="-1.64101724" z3="3.77714268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.18800287" y3="-2.1790361" z3="4.71357377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.78340477" y3="-1.89799215" z3="3.0830904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98957488" y3="-0.13456959" z3="4.04803498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.92311082" y3="0.4104633" z3="3.08417396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.08686589" y3="0.14736452" z3="4.62517673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23217118" y3="0.31779532" z3="4.82528781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.14374827" y3="-0.02144876" z3="4.30148119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26873872" y3="1.41936526" z3="4.89946705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26243961" y3="-0.27581805" z3="6.23495323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23356422" y3="-0.22302171" z3="8.54310209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06774699" y3="-0.90894862" z3="8.77611586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2013472" y3="0.5339465" z3="9.35595215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92109991" y3="-1.02587383" z3="8.59474065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78134874" y3="-1.43578823" z3="9.61701098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06491649" y3="-0.34447236" z3="8.41453497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.86535629" y3="-2.17031012" z3="7.58531478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.94253551" y3="-1.74695899" z3="6.56830837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76404145" y3="-2.80297109" z3="7.70417173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39434269" y3="-3.02926766" z3="7.67855435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48537783" y3="-3.44731329" z3="8.70051683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.28671535" y3="-2.38977807" z3="7.53112742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4129771" y3="-4.16959935" z3="6.66154432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.34183024" y3="-3.77901177" z3="5.6306195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33590919" y3="-4.77365149" z3="6.73422816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.44798069" y3="-4.84520634" z3="6.81469968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95759567" y3="-1.29139223" z3="6.44770063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.534087" y3="0.43181343" z3="7.22322478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80656216" y3="1.17292155" z3="6.86463444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.24782402" y3="1.95454356" z3="7.09554545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21561441" y3="2.48088198" z3="7.22694473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.45779881" y3="0.95143774" z3="6.67709894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62856019" y3="2.49777374" z3="6.36396468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48500173" y3="1.82856251" z3="8.41443883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33996542" y3="2.83862667" z3="8.8529069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.09914143" y3="1.26011733" z3="9.14190111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.1294524" y3="1.1276159" z3="8.25744579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26182558" y3="0.20444067" z3="7.66023505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76093329" y3="0.80632403" z3="9.24847889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05984383" y3="2.01815613" z3="7.62023979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27586777" y3="2.69263858" z3="6.60966572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31515551" y3="2.39315873" z3="8.37041065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6315,-2.1275,3.2052;-.3915,-1.6219,2.2507;-.6416,-3.2169,3.0174;.1971,-1.9177,3.9068;-1.9604,-1.641,3.7771;-2.188,-2.179,4.7136;-2.7834,-1.898,3.0831;-1.9896,-.1346,4.048;-1.9231,.4105,3.0842;-1.0869,.1474,4.6252;-3.2322,.3178,4.8253;-4.1437,-.0214,4.3015;-3.2687,1.4194,4.8995;-3.2624,-.2758,6.235;-2.2336,-.223,8.5431;-3.0677,-.9089,8.7761;-2.2013,.5339,9.356;-.9211,-1.0259,8.5947;-.7813,-1.4358,9.617;-.0649,-.3445,8.4145;-.8654,-2.1703,7.5853;-.9425,-1.747,6.5683;-1.764,-2.803,7.7042;.3943,-3.0293,7.6786;.4854,-3.4473,8.7005;1.2867,-2.3898,7.5311;.413,-4.1696,6.6615;.3418,-3.779,5.6306;1.3359,-4.7737,6.7342;-.448,-4.8452,6.8147;-3.9576,-1.2914,6.4477;-2.5341,.4318,7.2232;-1.8066,1.1729,6.8646;-7.2478,1.9545,7.0955;-8.2156,2.4809,7.2269;-7.4578,.9514,6.6771;-6.6286,2.4978,6.364;-6.485,1.8286,8.4144;-6.34,2.8386,8.8529;-7.0991,1.2601,9.1419;-5.1295,1.1276,8.2574;-5.2618,.2044,7.6602;-4.7609,.8063,9.2485;-4.0598,2.0182,7.6202;-4.2759,2.6926,6.6097;-3.3152,2.3932,8.3704;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724164955453</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">0.010396639534 0.001358096207 0.024108523627 0.008512557735</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">-0.016160527 -0.002814116 0.000202266 0.000374383 0.000439284 0.000594727 0.000717310 0.001226314 0.001382787 0.002006270 0.002289136 0.003066843 0.003291701 0.003773056 0.004001806 0.004500461 0.006493331 0.006983165 0.009220693 0.010523522 0.010578408 0.012420291 0.015866358 0.017083270 0.017860427 0.019270913 0.024736166 0.025912084 0.027695851 0.028602701 0.030315104 0.032885695 0.035073248 0.038704271 0.039011400 0.041499927 0.044343848 0.046726256 0.049221283 0.050160463 0.050344257 0.050944858 0.051280284 0.053020345 0.054713368 0.056147369 0.061334867 0.063309279 0.065051230 0.065605568 0.070049962 0.072248721 0.073425992 0.075806350 0.076291043 0.078342520 0.079306213 0.081670575 0.084801236 0.087259829 0.090804509 0.101503529 0.104075753 0.107404111 0.110418143 0.112935096 0.113846229 0.115463574 0.123017819 0.129601291 0.134409981 0.138410378 0.140887077 0.143869873 0.153857538 0.154740215 0.159740599 0.160782125 0.162054118 0.178083693 0.183736869 0.189120393 0.194939081 0.208760988 0.214600312 0.217210215 0.223526143 0.239417831 0.254727505 0.256272907 0.293923101 0.312266685 0.338006361 0.399935931 0.420146357 0.469852924 0.513546955 0.524908943 0.566338388 0.584824453 0.625302646 0.640185257 0.680775619 0.736282233 0.741686174 0.756998235 0.761813765 0.766047831 0.769853848 0.776431847 0.784276921 0.790251347 0.803754128 0.805295102 0.808312282 0.815699955 0.836928807 0.844226353 0.848604799 0.859299701 0.862647513 0.865113192 0.895464356 0.901329805 0.908417516 0.912259915 0.914897655 0.919836504 0.927189932 0.979872319 1.385526263 1.472941363</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="-0.64553576" y3="-2.14071154" z3="3.19402424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.40692698" y3="-1.63619175" z3="2.23836743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66570491" y3="-3.22984296" z3="3.00558785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.18910209" y3="-1.93830964" z3="3.89125422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96739181" y3="-1.64458571" z3="3.77344051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.19503553" y3="-2.18230422" z3="4.7100509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79588972" y3="-1.89351765" z3="3.08273117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98374776" y3="-0.13856059" z3="4.04709597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.9132258" y3="0.40772868" z3="3.0842926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.07849946" y3="0.13469123" z3="4.62470539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22199685" y3="0.32295358" z3="4.82567275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13695519" y3="-0.0066039" z3="4.30111877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.24897615" y3="1.42463818" z3="4.90260728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.25582673" y3="-0.27464639" z3="6.23309295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23868593" y3="-0.22630327" z3="8.54559353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07229322" y3="-0.91566216" z3="8.77178233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21256576" y3="0.52719136" z3="9.36205228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92430136" y3="-1.02604441" z3="8.59978383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78725375" y3="-1.43874445" z3="9.62145647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06893774" y3="-0.34179162" z3="8.42488223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.86183209" y3="-2.16735215" z3="7.58654383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.93467449" y3="-1.740811" z3="6.57053891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75999885" y3="-2.8020038" z3="7.69882903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.399598" y3="-3.02330993" z3="7.68368317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48791306" y3="-3.4413921" z3="8.705828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.29032657" y3="-2.38082321" z3="7.54049642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.42643303" y3="-4.16285427" z3="6.66615423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.35723025" y3="-3.77254573" z3="5.63485512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35162714" y3="-4.76205961" z3="6.74235158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.43143974" y3="-4.842653" z3="6.81557084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94791561" y3="-1.29360245" z3="6.4398661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53424868" y3="0.43297122" z3="7.22649298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80599992" y3="1.17580336" z3="6.87320263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25184842" y3="1.96754741" z3="7.09830625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21399746" y3="2.49400483" z3="7.23914187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.46483487" y3="0.97416608" z3="6.66746725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63045303" y3="2.51690813" z3="6.37534404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4885932" y3="1.8256046" z3="8.4131775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33823974" y3="2.82344323" z3="8.86335227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.10299347" y3="1.25218598" z3="9.13517222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.13217859" y3="1.11966624" z3="8.25357418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26375053" y3="0.20547231" z3="7.64522135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.76830519" y3="0.78923363" z3="9.24252689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06187012" y3="2.0149296" z3="7.62161015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28981152" y3="2.69086764" z3="6.60584386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31346303" y3="2.39367645" z3="8.37314484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6455,-2.1407,3.194;-.4069,-1.6362,2.2384;-.6657,-3.2298,3.0056;.1891,-1.9383,3.8913;-1.9674,-1.6446,3.7734;-2.195,-2.1823,4.7101;-2.7959,-1.8935,3.0827;-1.9837,-.1386,4.0471;-1.9132,.4077,3.0843;-1.0785,.1347,4.6247;-3.222,.323,4.8257;-4.137,-.0066,4.3011;-3.249,1.4246,4.9026;-3.2558,-.2746,6.2331;-2.2387,-.2263,8.5456;-3.0723,-.9157,8.7718;-2.2126,.5272,9.3621;-.9243,-1.026,8.5998;-.7873,-1.4387,9.6215;-.0689,-.3418,8.4249;-.8618,-2.1674,7.5865;-.9347,-1.7408,6.5705;-1.76,-2.802,7.6988;.3996,-3.0233,7.6837;.4879,-3.4414,8.7058;1.2903,-2.3808,7.5405;.4264,-4.1629,6.6662;.3572,-3.7725,5.6349;1.3516,-4.7621,6.7424;-.4314,-4.8427,6.8156;-3.9479,-1.2936,6.4399;-2.5342,.433,7.2265;-1.806,1.1758,6.8732;-7.2518,1.9675,7.0983;-8.214,2.494,7.2391;-7.4648,.9742,6.6675;-6.6305,2.5169,6.3753;-6.4886,1.8256,8.4132;-6.3382,2.8234,8.8634;-7.103,1.2522,9.1352;-5.1322,1.1197,8.2536;-5.2638,.2055,7.6452;-4.7683,.7892,9.2425;-4.0619,2.0149,7.6216;-4.2898,2.6909,6.6058;-3.3135,2.3937,8.3731;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724186931248</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">0.009034405082 0.001145419093 0.026795035353 0.008513181700</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">-0.015998081 -0.002597454 0.000192661 0.000414855 0.000495401 0.000542641 0.000728535 0.001228670 0.001401809 0.002005278 0.002350177 0.003069646 0.003291884 0.003763346 0.004027021 0.004503835 0.006472876 0.006992433 0.009222204 0.010524372 0.010593148 0.012450706 0.015887733 0.017077957 0.017867803 0.019283231 0.024768867 0.025944134 0.027697883 0.028680531 0.030439094 0.032927576 0.035195523 0.038925348 0.039846402 0.041535878 0.044360998 0.046794146 0.049222874 0.050162117 0.050345812 0.050946545 0.051293578 0.053047132 0.054716236 0.056150111 0.061357363 0.063312732 0.065054793 0.065607535 0.070051175 0.072292927 0.073437081 0.075840204 0.076769160 0.078341015 0.079303971 0.081671498 0.084818881 0.087350232 0.090806829 0.101505724 0.104126010 0.107407410 0.110420731 0.112937183 0.113845953 0.115464588 0.123018967 0.129600649 0.134420368 0.138422413 0.140887453 0.143964166 0.153859536 0.154740616 0.159749928 0.161065833 0.162175523 0.178093543 0.183741064 0.189485476 0.194940244 0.209276568 0.214861818 0.217251555 0.223525291 0.239436933 0.254760236 0.256316427 0.293945394 0.312294539 0.338006445 0.402068697 0.420515735 0.469858220 0.513685380 0.524913218 0.566341765 0.584828034 0.625302376 0.640191158 0.680775962 0.736531894 0.741692425 0.757000053 0.761815232 0.766047681 0.769859553 0.776432060 0.784277609 0.790294313 0.803822720 0.805422054 0.808319632 0.815709684 0.836929366 0.844231154 0.849065389 0.859300010 0.863024806 0.865113008 0.895465974 0.901330088 0.908419362 0.912467552 0.914945781 0.920007779 0.927199305 0.979901047 1.390788597 1.474402109</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="-0.6546098" y3="-2.14695208" z3="3.18303868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.42273967" y3="-1.64204402" z3="2.22599833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67561607" y3="-3.23547556" z3="2.99409828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.18428736" y3="-1.94447183" z3="3.87427064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9722224" y3="-1.65055247" z3="3.77204362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.19386836" y3="-2.18812336" z3="4.71009589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80559803" y3="-1.89857704" z3="3.08705647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98547623" y3="-0.14458503" z3="4.04634343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.91686737" y3="0.40184618" z3="3.08347547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.07804036" y3="0.12710456" z3="4.62123373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22101269" y3="0.31860827" z3="4.82828338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13716337" y3="-0.00950847" z3="4.30565255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2462304" y3="1.42001366" z3="4.90497035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2543406" y3="-0.27971176" z3="6.2356929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23948312" y3="-0.23278256" z3="8.5484591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07298686" y3="-0.92339184" z3="8.77127108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21697888" y3="0.52057975" z3="9.36538521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92391026" y3="-1.03052061" z3="8.60599961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.79183779" y3="-1.4482294" z3="9.62617084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06907555" y3="-0.34371969" z3="8.4395504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.85324376" y3="-2.16640931" z3="7.58749052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.91863629" y3="-1.73486243" z3="6.57290007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75176591" y3="-2.8020896" z3="7.68972382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.40781368" y3="-3.0219976" z3="7.69057569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48711169" y3="-3.44725473" z3="8.7102095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.29904644" y3="-2.37820552" z3="7.56033734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.44495168" y3="-4.15443971" z3="6.66628004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.38355636" y3="-3.75773698" z3="5.63721009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37037675" y3="-4.75357698" z3="6.74641082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.41360705" y3="-4.83589141" z3="6.80451464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94764066" y3="-1.29887826" z3="6.44152941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53178899" y3="0.42510922" z3="7.22873401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80660949" y3="1.17221884" z3="6.87799003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25457193" y3="1.9898592" z3="7.09893324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21489696" y3="2.52079987" z3="7.24461745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.47098109" y3="0.9935469" z3="6.66132608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63222307" y3="2.54370239" z3="6.37741576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49207283" y3="1.82946066" z3="8.41472028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34115276" y3="2.82770511" z3="8.87617774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.11215201" y3="1.25212407" z3="9.12698367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.14154741" y3="1.11873334" z3="8.2455731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28044331" y3="0.2058845" z3="7.63290935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.77493974" y3="0.77855853" z3="9.23251032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06972042" y3="2.01586221" z3="7.62000646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2792727" y3="2.69165497" z3="6.60832437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32578859" y3="2.38707227" z3="8.37539449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6546,-2.147,3.183;-.4227,-1.642,2.226;-.6756,-3.2355,2.9941;.1843,-1.9445,3.8743;-1.9722,-1.6506,3.772;-2.1939,-2.1881,4.7101;-2.8056,-1.8986,3.0871;-1.9855,-.1446,4.0463;-1.9169,.4018,3.0835;-1.078,.1271,4.6212;-3.221,.3186,4.8283;-4.1372,-.0095,4.3057;-3.2462,1.42,4.905;-3.2543,-.2797,6.2357;-2.2395,-.2328,8.5485;-3.073,-.9234,8.7713;-2.217,.5206,9.3654;-.9239,-1.0305,8.606;-.7918,-1.4482,9.6262;-.0691,-.3437,8.4396;-.8532,-2.1664,7.5875;-.9186,-1.7349,6.5729;-1.7518,-2.8021,7.6897;.4078,-3.022,7.6906;.4871,-3.4473,8.7102;1.299,-2.3782,7.5603;.445,-4.1544,6.6663;.3836,-3.7577,5.6372;1.3704,-4.7536,6.7464;-.4136,-4.8359,6.8045;-3.9476,-1.2989,6.4415;-2.5318,.4251,7.2287;-1.8066,1.1722,6.878;-7.2546,1.9899,7.0989;-8.2149,2.5208,7.2446;-7.471,.9935,6.6613;-6.6322,2.5437,6.3774;-6.4921,1.8295,8.4147;-6.3412,2.8277,8.8762;-7.1122,1.2521,9.127;-5.1415,1.1187,8.2456;-5.2804,.2059,7.6329;-4.7749,.7786,9.2325;-4.0697,2.0159,7.62;-4.2793,2.6917,6.6083;-3.3258,2.3871,8.3754;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724213189523</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">0.007770434677 0.001111465460 0.037421795553 0.008511795277</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">-0.015773189 -0.002322268 0.000263234 0.000414079 0.000420017 0.000515978 0.000678058 0.001223903 0.001403539 0.002022192 0.002424196 0.003088584 0.003292047 0.003760936 0.004058596 0.004507137 0.006567767 0.006992709 0.009221856 0.010523694 0.010595086 0.012444412 0.015884977 0.017146795 0.017862823 0.019283580 0.024767672 0.025944172 0.027697844 0.028695160 0.030450106 0.032919017 0.035213148 0.038930541 0.040405751 0.041575762 0.044602947 0.046835107 0.049226582 0.050165388 0.050348778 0.050948529 0.051296190 0.053065153 0.054715899 0.056161837 0.061433340 0.063315416 0.065058812 0.065611170 0.070050625 0.072375466 0.073469113 0.075853075 0.077751442 0.078362552 0.079304192 0.081674141 0.084871442 0.087526972 0.090808743 0.101505920 0.104242769 0.107490560 0.110420409 0.112938941 0.113846373 0.115465865 0.123021235 0.129600683 0.134425089 0.138421827 0.140887824 0.143967988 0.153860634 0.154743828 0.159753424 0.161160734 0.162335542 0.178111251 0.183740471 0.189601086 0.194941207 0.210149428 0.215345168 0.217263724 0.223625964 0.239487180 0.254808602 0.256344152 0.293950799 0.312295706 0.338008074 0.403072439 0.420675458 0.469871391 0.513858562 0.524921261 0.566345881 0.584830809 0.625302805 0.640230927 0.680779386 0.736553534 0.741697503 0.757000260 0.761816078 0.766049050 0.769860971 0.776433365 0.784278106 0.790434264 0.803829640 0.805474941 0.808320223 0.815709526 0.836929773 0.844246971 0.849485644 0.859345502 0.865090941 0.865147905 0.895478821 0.901331722 0.908428436 0.912793345 0.914963647 0.920161307 0.927227668 0.979904599 1.394540753 1.475075940</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="-0.65738196" y3="-2.14595356" z3="3.17698824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.43338267" y3="-1.64029762" z3="2.2183455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67564499" y3="-3.23494887" z3="2.988357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.18516834" y3="-1.94029422" z3="3.86305093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97364453" y3="-1.65572046" z3="3.77385928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.18673206" y3="-2.1935355" z3="4.7137827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8094302" y3="-1.90868485" z3="3.09420947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9928688" y3="-0.15028732" z3="4.04623307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.9298993" y3="0.39472207" z3="3.08218373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.08500731" y3="0.12603634" z3="4.61730636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.22708894" y3="0.30935593" z3="4.8319215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.14416161" y3="-0.02102287" z3="4.31205186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2540386" y3="1.41095629" z3="4.90698312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.25541417" y3="-0.28813176" z3="6.24017666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2363958" y3="-0.23712439" z3="8.5511872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06863898" y3="-0.92894843" z3="8.77443655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2163976" y3="0.51769478" z3="9.36669213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91961032" y3="-1.0323562" z3="8.61244253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.79105956" y3="-1.45286399" z3="9.63204183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0649731" y3="-0.34375887" z3="8.45123626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.84388428" y3="-2.16482451" z3="7.59024436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.90309086" y3="-1.72908058" z3="6.57692071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74395272" y3="-2.7999709" z3="7.68488465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41525118" y3="-3.02305092" z3="7.69672438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48654941" y3="-3.4542506" z3="8.71497064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.30981092" y3="-2.3803556" z3="7.57560618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45577129" y3="-4.15013249" z3="6.66507481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.40352177" y3="-3.74627713" z3="5.63796095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37880983" y3="-4.75295051" z3="6.74780137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.40675618" y3="-4.8295862" z3="6.79242927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94801173" y3="-1.30739809" z3="6.44808893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52862407" y3="0.41673012" z3="7.2294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80678947" y3="1.16587657" z3="6.87697888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25758757" y3="2.00988402" z3="7.09915345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2155801" y3="2.54659504" z3="7.24869105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.48532189" y3="1.0309687" z3="6.64767185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.630072" y3="2.56491524" z3="6.3841841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49766617" y3="1.83163954" z3="8.41207836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33379941" y3="2.81658455" z3="8.88396801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.11767281" y3="1.24834738" z3="9.12413439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.14884588" y3="1.11715209" z3="8.23460423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28904445" y3="0.21855304" z3="7.60723971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.78548548" y3="0.7606975" z3="9.21278485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07376255" y3="2.01721122" z3="7.6227009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28304637" y3="2.69719261" z3="6.6096983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32808707" y3="2.38114965" z3="8.38040798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6574,-2.146,3.177;-.4334,-1.6403,2.2183;-.6756,-3.2349,2.9884;.1852,-1.9403,3.8631;-1.9736,-1.6557,3.7739;-2.1867,-2.1935,4.7138;-2.8094,-1.9087,3.0942;-1.9929,-.1503,4.0462;-1.9299,.3947,3.0822;-1.085,.126,4.6173;-3.2271,.3094,4.8319;-4.1442,-.021,4.3121;-3.254,1.411,4.907;-3.2554,-.2881,6.2402;-2.2364,-.2371,8.5512;-3.0686,-.9289,8.7744;-2.2164,.5177,9.3667;-.9196,-1.0324,8.6124;-.7911,-1.4529,9.632;-.065,-.3438,8.4512;-.8439,-2.1648,7.5902;-.9031,-1.7291,6.5769;-1.744,-2.8,7.6849;.4153,-3.0231,7.6967;.4865,-3.4543,8.715;1.3098,-2.3804,7.5756;.4558,-4.1501,6.6651;.4035,-3.7463,5.638;1.3788,-4.753,6.7478;-.4068,-4.8296,6.7924;-3.948,-1.3074,6.4481;-2.5286,.4167,7.2294;-1.8068,1.1659,6.877;-7.2576,2.0099,7.0992;-8.2156,2.5466,7.2487;-7.4853,1.031,6.6477;-6.6301,2.5649,6.3842;-6.4977,1.8316,8.4121;-6.3338,2.8166,8.884;-7.1177,1.2483,9.1241;-5.1488,1.1172,8.2346;-5.289,.2186,7.6072;-4.7855,.7607,9.2128;-4.0738,2.0172,7.6227;-4.283,2.6972,6.6097;-3.3281,2.3811,8.3804;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724242792132</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">0.007334221667 0.001058694389 0.032958303677 0.008512021918</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">-0.015646445 -0.002595623 0.000261510 0.000343492 0.000426063 0.000519925 0.000674656 0.001224298 0.001424896 0.002022119 0.002495184 0.003092137 0.003297834 0.003760531 0.004061540 0.004559753 0.006777461 0.007031734 0.009226535 0.010524508 0.010602645 0.012451782 0.015889400 0.017283387 0.017859998 0.019283598 0.024769316 0.025947128 0.027698345 0.028694707 0.030451029 0.032921010 0.035218637 0.038931310 0.040514029 0.041588719 0.044827256 0.046833831 0.049229038 0.050164920 0.050347722 0.050953668 0.051296048 0.053068724 0.054721740 0.056179933 0.061893532 0.063330421 0.065071535 0.065616186 0.070050789 0.072485960 0.073584318 0.075873685 0.078348428 0.079287464 0.079554001 0.081677414 0.084892239 0.087663006 0.090812019 0.101505893 0.104326546 0.107656037 0.110421893 0.112941102 0.113846730 0.115479270 0.123020921 0.129604053 0.134424742 0.138422183 0.140899802 0.144329776 0.153871637 0.154757849 0.159753699 0.161212434 0.162574104 0.178155549 0.183743960 0.189718368 0.194941507 0.210668650 0.215685040 0.217276873 0.223869580 0.239596948 0.254960141 0.256583913 0.293999159 0.312297345 0.338010697 0.403574391 0.420734537 0.469876620 0.513970435 0.524922141 0.566348134 0.584836139 0.625302722 0.640247963 0.680782109 0.736679167 0.741697934 0.757003620 0.761824596 0.766051159 0.769871225 0.776434559 0.784278542 0.790473999 0.803832686 0.805527488 0.808329736 0.815719861 0.836930092 0.844272993 0.849912653 0.859372938 0.865110852 0.869068722 0.895482493 0.901342792 0.908447023 0.913873750 0.915033292 0.920312199 0.927244931 0.979916164 1.396297425 1.475456665</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="-0.65697363" y3="-2.14356039" z3="3.17272159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44108755" y3="-1.63414264" z3="2.21425306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66930571" y3="-3.2321323" z3="2.98178391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.18807959" y3="-1.93418929" z3="3.85502659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97335649" y3="-1.66192636" z3="3.77678422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.17700612" y3="-2.1999112" z3="4.71874946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81177126" y3="-1.92143701" z3="3.10241042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00121563" y3="-0.15581472" z3="4.04691152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.94528423" y3="0.38802431" z3="3.08170789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09291223" y3="0.12696401" z3="4.6146334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23568786" y3="0.2970049" z3="4.83592657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15235394" y3="-0.03940091" z3="4.31907847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26882508" y3="1.39843237" z3="4.90969099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.25689141" y3="-0.29960527" z3="6.24491923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23410485" y3="-0.24288043" z3="8.55374151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06593705" y3="-0.93509684" z3="8.77824736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21535639" y3="0.51434335" z3="9.36742459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91610169" y3="-1.03647159" z3="8.61746453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78981891" y3="-1.45887355" z3="9.6365112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06197733" y3="-0.34621438" z3="8.46030891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.836557" y3="-2.16578644" z3="7.59195447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.89094943" y3="-1.72569876" z3="6.58027122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73765641" y3="-2.80028151" z3="7.67995622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.42115102" y3="-3.02561602" z3="7.70056431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48581095" y3="-3.46475977" z3="8.71566977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.31590122" y3="-2.38245392" z3="7.59094449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46816428" y3="-4.14384452" z3="6.66095696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.42417049" y3="-3.73195606" z3="5.6366224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38934015" y3="-4.74848577" z3="6.74655131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.39551115" y3="-4.8231026" z3="6.77569894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9492174" y3="-1.31920524" z3="6.45588869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52609979" y3="0.40513125" z3="7.22947881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80840407" y3="1.15771997" z3="6.87527455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.26081308" y3="2.03633531" z3="7.09787892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21188049" y3="2.57575167" z3="7.25581732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.48804723" y3="1.05236348" z3="6.63752085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62939959" y3="2.59787354" z3="6.39318589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50107872" y3="1.83635727" z3="8.40919102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34200456" y3="2.82555431" z3="8.89297803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.12797115" y3="1.24967543" z3="9.10600185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.15531858" y3="1.11684806" z3="8.22724264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29815891" y3="0.21770571" z3="7.59450772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.791509" y3="0.75363196" z3="9.20724535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07970413" y3="2.01917263" z3="7.62067772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27937752" y3="2.69845834" z3="6.60885703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33096093" y3="2.37595587" z3="8.37865635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.657,-2.1436,3.1727;-.4411,-1.6341,2.2143;-.6693,-3.2321,2.9818;.1881,-1.9342,3.855;-1.9734,-1.6619,3.7768;-2.177,-2.1999,4.7187;-2.8118,-1.9214,3.1024;-2.0012,-.1558,4.0469;-1.9453,.388,3.0817;-1.0929,.127,4.6146;-3.2357,.297,4.8359;-4.1524,-.0394,4.3191;-3.2688,1.3984,4.9097;-3.2569,-.2996,6.2449;-2.2341,-.2429,8.5537;-3.0659,-.9351,8.7782;-2.2154,.5143,9.3674;-.9161,-1.0365,8.6175;-.7898,-1.4589,9.6365;-.062,-.3462,8.4603;-.8366,-2.1658,7.592;-.8909,-1.7257,6.5803;-1.7377,-2.8003,7.68;.4212,-3.0256,7.7006;.4858,-3.4648,8.7157;1.3159,-2.3825,7.5909;.4682,-4.1438,6.661;.4242,-3.732,5.6366;1.3893,-4.7485,6.7466;-.3955,-4.8231,6.7757;-3.9492,-1.3192,6.4559;-2.5261,.4051,7.2295;-1.8084,1.1577,6.8753;-7.2608,2.0363,7.0979;-8.2119,2.5758,7.2558;-7.488,1.0524,6.6375;-6.6294,2.5979,6.3932;-6.5011,1.8364,8.4092;-6.342,2.8256,8.893;-7.128,1.2497,9.106;-5.1553,1.1168,8.2272;-5.2982,.2177,7.5945;-4.7915,.7536,9.2072;-4.0797,2.0192,7.6207;-4.2794,2.6985,6.6089;-3.331,2.376,8.3787;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724262339936</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">0.008640709439 0.001175874943 0.035832621402 0.008512215194</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">-0.015575928 -0.002834601 0.000260596 0.000311871 0.000426801 0.000524198 0.000683209 0.001230332 0.001425817 0.002034912 0.002501343 0.003094594 0.003306468 0.003759255 0.004062386 0.004578899 0.006879119 0.007098227 0.009250532 0.010527550 0.010629484 0.012464050 0.015901131 0.017311695 0.017860397 0.019285010 0.024775105 0.025953452 0.027701621 0.028702715 0.030462652 0.032924843 0.035218834 0.038931571 0.040511677 0.041588754 0.044827460 0.046839400 0.049230387 0.050166395 0.050347442 0.050958273 0.051296633 0.053073192 0.054730090 0.056181348 0.062673645 0.063355651 0.065080191 0.065618378 0.070062435 0.072592085 0.073827121 0.075886148 0.078351205 0.079297349 0.081540519 0.082106036 0.084902042 0.087751283 0.090814244 0.101506332 0.104395169 0.107864006 0.110431108 0.112941233 0.113847285 0.115478082 0.123025137 0.129609442 0.134433317 0.138431468 0.140919969 0.145210182 0.153898965 0.154783759 0.159754876 0.161226141 0.162744561 0.178186234 0.183744861 0.189846590 0.194942677 0.211066184 0.215876869 0.217289349 0.224102811 0.239884782 0.255225279 0.257241212 0.294018142 0.312302829 0.338021607 0.403736933 0.420749421 0.469877391 0.513967603 0.524924986 0.566348215 0.584840837 0.625307483 0.640396917 0.680782301 0.736973392 0.741706337 0.757007667 0.761824573 0.766053172 0.769872099 0.776434351 0.784282956 0.790557451 0.803840279 0.805581893 0.808330257 0.815726704 0.836933043 0.844313305 0.850252020 0.859403783 0.865110815 0.874657961 0.895483695 0.901343964 0.908485452 0.914794529 0.916527406 0.921030682 0.927339241 0.979924805 1.396511783 1.475505631</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="-0.65491338" y3="-2.13953316" z3="3.17053946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44884834" y3="-1.63121213" z3="2.20938949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65716939" y3="-3.22817167" z3="2.9827402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19061256" y3="-1.91935535" z3="3.84712672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.972038" y3="-1.6680891" z3="3.78093668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.16582" y3="-2.2052689" z3="4.72544913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81193533" y3="-1.93649925" z3="3.11219085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00997921" y3="-0.16155505" z3="4.04717183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96127692" y3="0.37979466" z3="3.08014251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10157601" y3="0.129319" z3="4.61049683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24460553" y3="0.28535569" z3="4.83943508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16063732" y3="-0.05772289" z3="4.326075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28358281" y3="1.38691317" z3="4.91050404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26009312" y3="-0.30851589" z3="6.25007121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23064492" y3="-0.24715836" z3="8.55572611">
                           <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="-2.21179132" y3="0.51271974" z3="9.36720633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91228189" y3="-1.04036502" z3="8.62151302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78769944" y3="-1.46446385" z3="9.64002568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05805487" y3="-0.34951455" z3="8.46706909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.83029797" y3="-2.16738" z3="7.59387219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.88113603" y3="-1.72445182" z3="6.58323184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73221723" y3="-2.80132461" z3="7.6772218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.42614354" y3="-3.02874752" z3="7.70444978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48338225" y3="-3.47637744" z3="8.71623777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.32247237" y3="-2.3856158" z3="7.60583972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47915219" y3="-4.13881241" z3="6.65624894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.44432105" y3="-3.71821243" z3="5.63516841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39825029" y3="-4.74679308" z3="6.74418542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.38776588" y3="-4.81651249" z3="6.75893958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95405961" y3="-1.32680747" z3="6.46561933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52299583" y3="0.39569573" z3="7.22928587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80911353" y3="1.15055496" z3="6.87274454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.25998497" y3="2.05560164" z3="7.09755694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21313249" y3="2.60093096" z3="7.2556108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.50101353" y3="1.0881961" z3="6.62803026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62826147" y3="2.61907764" z3="6.39017062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50492945" y3="1.84268684" z3="8.40895988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3342024" y3="2.81311996" z3="8.90529589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.13419016" y3="1.25002559" z3="9.10338066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.16298352" y3="1.11868006" z3="8.21923392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31212897" y3="0.22987116" z3="7.579651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.80000431" y3="0.74387743" z3="9.19175973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.08444627" y3="2.0219661" z3="7.6204503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27498324" y3="2.70249327" z3="6.60880072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33504863" y3="2.37102324" z3="8.37988942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6549,-2.1395,3.1705;-.4488,-1.6312,2.2094;-.6572,-3.2282,2.9827;.1906,-1.9194,3.8471;-1.972,-1.6681,3.7809;-2.1658,-2.2053,4.7254;-2.8119,-1.9365,3.1122;-2.01,-.1616,4.0472;-1.9613,.3798,3.0801;-1.1016,.1293,4.6105;-3.2446,.2854,4.8394;-4.1606,-.0577,4.3261;-3.2836,1.3869,4.9105;-3.2601,-.3085,6.2501;-2.2306,-.2472,8.5557;-3.0625,-.939,8.7822;-2.2118,.5127,9.3672;-.9123,-1.0404,8.6215;-.7877,-1.4645,9.64;-.0581,-.3495,8.4671;-.8303,-2.1674,7.5939;-.8811,-1.7245,6.5832;-1.7322,-2.8013,7.6772;.4261,-3.0287,7.7044;.4834,-3.4764,8.7162;1.3225,-2.3856,7.6058;.4792,-4.1388,6.6562;.4443,-3.7182,5.6352;1.3983,-4.7468,6.7442;-.3878,-4.8165,6.7589;-3.9541,-1.3268,6.4656;-2.523,.3957,7.2293;-1.8091,1.1506,6.8727;-7.26,2.0556,7.0976;-8.2131,2.6009,7.2556;-7.501,1.0882,6.628;-6.6283,2.6191,6.3902;-6.5049,1.8427,8.409;-6.3342,2.8131,8.9053;-7.1342,1.25,9.1034;-5.163,1.1187,8.2192;-5.3121,.2299,7.5797;-4.8,.7439,9.1918;-4.0844,2.022,7.6205;-4.275,2.7025,6.6088;-3.335,2.371,8.3799;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724288771849</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">0.007062828556 0.001146234852 0.030035861268 0.008513449655</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">-0.015520396 -0.002801175 0.000261808 0.000314202 0.000426255 0.000523812 0.000685261 0.001231872 0.001426746 0.002035500 0.002508001 0.003103621 0.003308164 0.003759063 0.004061755 0.004577469 0.006890219 0.007119180 0.009281959 0.010537411 0.010655975 0.012462436 0.015906733 0.017322181 0.017860253 0.019289720 0.024776359 0.025952823 0.027703958 0.028713232 0.030462771 0.032924151 0.035228726 0.038935432 0.040659952 0.041616956 0.044911359 0.046851438 0.049233356 0.050173734 0.050347464 0.050958782 0.051296568 0.053074326 0.054731621 0.056185245 0.063189158 0.063686752 0.065088312 0.065620273 0.070081323 0.072659648 0.074144319 0.075899099 0.078355893 0.079298455 0.081642382 0.084355870 0.084942119 0.087908692 0.090871240 0.101509230 0.104444501 0.108136810 0.110450395 0.112942942 0.113849943 0.115546002 0.123035171 0.129618286 0.134462550 0.138444747 0.140931488 0.146080826 0.153909361 0.154803970 0.159767241 0.161227157 0.162768323 0.178192961 0.183754745 0.189921053 0.194943587 0.211145804 0.215965541 0.217303516 0.224138328 0.239997796 0.255372795 0.258022794 0.294023014 0.312306463 0.338035919 0.403767635 0.420761154 0.469898898 0.514031224 0.524937188 0.566362407 0.584842344 0.625310126 0.641042270 0.680784375 0.737762385 0.741726732 0.757017966 0.761824824 0.766054794 0.769872088 0.776435150 0.784296641 0.790556957 0.803868601 0.805665653 0.808339783 0.815739108 0.836959216 0.844320136 0.850297029 0.859405750 0.865116940 0.878937567 0.895485410 0.901348825 0.908492947 0.914853788 0.918670290 0.923565781 0.927588036 0.979927404 1.396612273 1.475505898</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="-0.65134066" y3="-2.13577824" z3="3.16956734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.45489212" y3="-1.62842256" z3="2.20579484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64791644" y3="-3.2259672" z3="2.9846232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1981061" y3="-1.90842728" z3="3.8407774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96885788" y3="-1.67302968" z3="3.786209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.15238054" y3="-2.20874681" z3="4.73360257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81007295" y3="-1.95133561" z3="3.12320625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01871802" y3="-0.16640266" z3="4.04727687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97796844" y3="0.37158741" z3="3.07800187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1111772" y3="0.13402256" z3="4.60649655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25402913" y3="0.27310295" z3="4.84201563">
                           <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="-3.29923734" y3="1.37471603" z3="4.91075199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26329928" y3="-0.31884083" z3="6.25388668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22843971" y3="-0.25354959" z3="8.55656163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05911291" y3="-0.94629425" z3="8.78346402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21172363" y3="0.50749823" z3="9.36677012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90915399" y3="-1.04496379" z3="8.62566608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7872533" y3="-1.47094174" z3="9.64377556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0553184" y3="-0.35301969" z3="8.47506572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.82337124" y3="-2.16948362" z3="7.59583637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.87133704" y3="-1.72356071" z3="6.58639987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.72565308" y3="-2.8035417" z3="7.67468622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4326098" y3="-3.03162158" z3="7.70730196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48425286" y3="-3.48570207" z3="8.71667434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3300679" y3="-2.38810096" z3="7.61736247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49051579" y3="-4.13487913" z3="6.65129961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.46443393" y3="-3.70671916" z3="5.63297421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40762784" y3="-4.74579003" z3="6.74109414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.37896761" y3="-4.81119954" z3="6.74241207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95715834" y3="-1.33660113" z3="6.47299561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52089486" y3="0.38489664" z3="7.22809779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81059331" y3="1.14215539" z3="6.86949188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.26673387" y3="2.08200728" z3="7.09864499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21003362" y3="2.63096682" z3="7.26685287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.50586091" y3="1.11130478" z3="6.61766581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6269035" y3="2.64601503" z3="6.40486854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51053878" y3="1.84696077" z3="8.40602049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33925881" y3="2.82415853" z3="8.90919736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.14044973" y3="1.25066491" z3="9.09594541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.17064917" y3="1.12045834" z3="8.20957163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3180115" y3="0.23453682" z3="7.56029001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.80888231" y3="0.735596" z3="9.17958973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0904714" y3="2.02540065" z3="7.62011505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27819009" y3="2.70743592" z3="6.60813094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33738079" y3="2.36620172" z3="8.37976671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.6513,-2.1358,3.1696;-.4549,-1.6284,2.2058;-.6479,-3.226,2.9846;.1981,-1.9084,3.8408;-1.9689,-1.673,3.7862;-2.1524,-2.2087,4.7336;-2.8101,-1.9513,3.1232;-2.0187,-.1664,4.0473;-1.978,.3716,3.078;-1.1112,.134,4.6065;-3.254,.2731,4.842;-4.1694,-.0763,4.3311;-3.2992,1.3747,4.9108;-3.2633,-.3188,6.2539;-2.2284,-.2535,8.5566;-3.0591,-.9463,8.7835;-2.2117,.5075,9.3668;-.9092,-1.045,8.6257;-.7873,-1.4709,9.6438;-.0553,-.353,8.4751;-.8234,-2.1695,7.5958;-.8713,-1.7236,6.5864;-1.7257,-2.8035,7.6747;.4326,-3.0316,7.7073;.4843,-3.4857,8.7167;1.3301,-2.3881,7.6174;.4905,-4.1349,6.6513;.4644,-3.7067,5.633;1.4076,-4.7458,6.7411;-.379,-4.8112,6.7424;-3.9572,-1.3366,6.473;-2.5209,.3849,7.2281;-1.8106,1.1422,6.8695;-7.2667,2.082,7.0986;-8.21,2.631,7.2669;-7.5059,1.1113,6.6177;-6.6269,2.646,6.4049;-6.5105,1.847,8.406;-6.3393,2.8242,8.9092;-7.1404,1.2507,9.0959;-5.1706,1.1205,8.2096;-5.318,.2345,7.5603;-4.8089,.7356,9.1796;-4.0905,2.0254,7.6201;-4.2782,2.7074,6.6081;-3.3374,2.3662,8.3798;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724307800268</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">0.007782015819 0.001161559267 0.037809939924 0.008512211817</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">-0.015517837 -0.002440265 0.000261096 0.000324949 0.000426284 0.000523650 0.000686858 0.001230876 0.001428083 0.002035594 0.002513270 0.003109560 0.003308164 0.003758994 0.004066281 0.004599544 0.006891438 0.007122816 0.009289903 0.010542417 0.010667858 0.012491037 0.015906500 0.017466307 0.017861041 0.019291146 0.024777148 0.025956681 0.027703808 0.028715550 0.030466804 0.032924065 0.035241785 0.038938469 0.040850034 0.041667249 0.045266892 0.046859160 0.049237852 0.050179211 0.050347474 0.050963002 0.051296930 0.053080559 0.054732341 0.056195172 0.063236012 0.063998829 0.065137971 0.065621944 0.070097324 0.072685292 0.074310900 0.075912969 0.078356568 0.079301161 0.081651751 0.084854075 0.085637977 0.088212364 0.091069799 0.101511681 0.104489498 0.108412910 0.110480872 0.112945014 0.113853574 0.115775483 0.123047337 0.129621274 0.134499024 0.138456396 0.140933063 0.146539799 0.153919604 0.154810790 0.159788346 0.161261220 0.162792101 0.178193578 0.183766876 0.189955891 0.194948956 0.211177049 0.216105188 0.217328509 0.224151878 0.240113948 0.255506182 0.259132538 0.294088205 0.312308375 0.338040475 0.403767434 0.420775058 0.469915397 0.514281467 0.524965799 0.566371972 0.584842724 0.625312198 0.641618432 0.680797084 0.738749491 0.741794155 0.757021850 0.761825097 0.766056921 0.769872214 0.776436910 0.784308013 0.790624581 0.803868839 0.805690623 0.808364168 0.815740452 0.836971173 0.844324950 0.850318079 0.859407020 0.865130234 0.881391735 0.895499367 0.901349106 0.908498984 0.914858597 0.919498821 0.926410015 0.929636886 0.979929887 1.397258982 1.475592414</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="-0.64814404" y3="-2.13328927" z3="3.16986916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46161468" y3="-1.6275997" z3="2.20324722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63376586" y3="-3.22305815" z3="2.98924003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20144456" y3="-1.89437126" z3="3.83574551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96646486" y3="-1.67992498" z3="3.79116395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.1408154" y3="-2.21373257" z3="4.74140293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80891264" y3="-1.96719867" z3="3.13334305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02648034" y3="-0.17232313" z3="4.04710375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.9926553" y3="0.36264104" z3="3.07579706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11902635" y3="0.13626191" z3="4.6025215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26227414" y3="0.26159632" z3="4.84424787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17674967" y3="-0.09357605" z3="4.33600637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.31296856" y3="1.36302851" z3="4.91107879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26586842" y3="-0.32881986" z3="6.25717443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22688308" y3="-0.2594297" z3="8.5574247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0574262" y3="-0.95251443" z3="8.78523963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21135828" y3="0.50387062" z3="9.36601739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90666313" y3="-1.04926618" z3="8.62867864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78600502" y3="-1.47594009" z3="9.64660819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05329955" y3="-0.35600676" z3="8.48014752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.81826896" y3="-2.17186475" z3="7.59673137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.86359814" y3="-1.72298721" z3="6.58852387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.72097606" y3="-2.80588925" z3="7.67149195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.43759333" y3="-3.03370644" z3="7.70895966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4854176" y3="-3.49380907" z3="8.71563634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.33409017" y3="-2.38850493" z3="7.62727072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.5018496" y3="-4.12984093" z3="6.64659992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.48064444" y3="-3.69570785" z3="5.63079325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4185774" y3="-4.74030084" z3="6.73768602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.36708026" y3="-4.80725738" z3="6.72870393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96065064" y3="-1.34626841" z3="6.47938816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51836465" y3="0.37373997" z3="7.22681471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81216241" y3="1.13405519" z3="6.86691181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2654218" y3="2.10384286" z3="7.10089958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21186528" y3="2.65621442" z3="7.27173536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.51757209" y3="1.14911472" z3="6.61072332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62865606" y3="2.67758206" z3="6.40663553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5130509" y3="1.85236609" z3="8.40665335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33851896" y3="2.81235165" z3="8.92696375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.15021896" y3="1.25050539" z3="9.08076367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.17642888" y3="1.12149842" z3="8.20271918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33145731" y3="0.24395953" z3="7.54918269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.81328977" y3="0.72952762" z3="9.17024636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09596208" y3="2.02889301" z3="7.61801508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27182335" y3="2.71068444" z3="6.60767727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34084381" y3="2.3619103" z3="8.3781037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6481,-2.1333,3.1699;-.4616,-1.6276,2.2032;-.6338,-3.2231,2.9892;.2014,-1.8944,3.8357;-1.9665,-1.6799,3.7912;-2.1408,-2.2137,4.7414;-2.8089,-1.9672,3.1333;-2.0265,-.1723,4.0471;-1.9927,.3626,3.0758;-1.119,.1363,4.6025;-3.2623,.2616,4.8442;-4.1767,-.0936,4.336;-3.313,1.363,4.9111;-3.2659,-.3288,6.2572;-2.2269,-.2594,8.5574;-3.0574,-.9525,8.7852;-2.2114,.5039,9.366;-.9067,-1.0493,8.6287;-.786,-1.4759,9.6466;-.0533,-.356,8.4801;-.8183,-2.1719,7.5967;-.8636,-1.723,6.5885;-1.721,-2.8059,7.6715;.4376,-3.0337,7.709;.4854,-3.4938,8.7156;1.3341,-2.3885,7.6273;.5018,-4.1298,6.6466;.4806,-3.6957,5.6308;1.4186,-4.7403,6.7377;-.3671,-4.8073,6.7287;-3.9607,-1.3463,6.4794;-2.5184,.3737,7.2268;-1.8122,1.1341,6.8669;-7.2654,2.1038,7.1009;-8.2119,2.6562,7.2717;-7.5176,1.1491,6.6107;-6.6287,2.6776,6.4066;-6.5131,1.8524,8.4067;-6.3385,2.8124,8.927;-7.1502,1.2505,9.0808;-5.1764,1.1215,8.2027;-5.3315,.244,7.5492;-4.8133,.7295,9.1702;-4.096,2.0289,7.618;-4.2718,2.7107,6.6077;-3.3408,2.3619,8.3781;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724330494807</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">0.006409501751 0.000974268997 0.031341564580 0.008513818521</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">-0.015511919 -0.001967786 0.000265689 0.000351542 0.000428967 0.000525218 0.000687165 0.001231670 0.001429566 0.002038019 0.002523572 0.003109417 0.003312929 0.003759026 0.004068767 0.004612964 0.006892778 0.007134277 0.009290020 0.010543583 0.010674862 0.012545479 0.015910475 0.017671805 0.017870117 0.019291114 0.024777855 0.025966147 0.027705273 0.028715418 0.030472797 0.032925302 0.035251009 0.038941233 0.040974140 0.041729170 0.045812511 0.046860050 0.049243841 0.050181924 0.050347423 0.050964582 0.051298152 0.053090482 0.054736180 0.056205233 0.063235377 0.064102249 0.065214757 0.065626884 0.070099431 0.072699019 0.074357963 0.075922974 0.078359176 0.079303363 0.081658971 0.084855460 0.085940441 0.088598884 0.091445659 0.101516888 0.104528951 0.108657539 0.110508922 0.112945090 0.113859274 0.116172591 0.123055156 0.129623530 0.134519710 0.138458776 0.140934223 0.146675007 0.153922278 0.154810888 0.159802769 0.161380676 0.163124041 0.178210469 0.183773657 0.189958507 0.194948483 0.211177733 0.216324421 0.217393253 0.224274727 0.240119547 0.255555765 0.259960298 0.294147427 0.312311291 0.338042735 0.403812481 0.420775484 0.469922635 0.514669670 0.525020734 0.566377665 0.584844042 0.625312852 0.642041797 0.680801633 0.739711812 0.741920174 0.757024006 0.761825607 0.766058774 0.769873586 0.776436886 0.784316173 0.790859745 0.803876369 0.805768332 0.808387394 0.815740784 0.836984402 0.844333482 0.850649290 0.859426022 0.865147779 0.882269255 0.895512091 0.901351685 0.908499659 0.914862581 0.920070872 0.926822519 0.932789912 0.979929756 1.398235650 1.475765588</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="-0.64512602" y3="-2.13290471" z3="3.1705443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46727455" y3="-1.63183689" z3="2.1997972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62401883" y3="-3.22428224" z3="2.99640913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20616103" y3="-1.88338339" z3="3.83062364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96389218" y3="-1.68602375" z3="3.79606692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13067075" y3="-2.21787418" z3="4.7487261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80707877" y3="-1.98129131" z3="3.1429086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03244336" y3="-0.1783088" z3="4.0473018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00383143" y3="0.35344764" z3="3.07409471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12579478" y3="0.1374473" z3="4.59960698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26895235" y3="0.25094625" z3="4.84549857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18204292" y3="-0.10937332" z3="4.33882857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32421826" y3="1.35230703" z3="4.90978023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2700827" y3="-0.33706304" z3="6.25969192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22744862" y3="-0.26644959" z3="8.55768601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05771946" y3="-0.96019418" z3="8.78461375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21379449" y3="0.49743135" z3="9.36584265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90631473" y3="-1.05511994" z3="8.63168744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78820084" y3="-1.48462345" z3="9.64875972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05335708" y3="-0.36042744" z3="8.4878197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.81276711" y3="-2.17430025" z3="7.59682738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.85565781" y3="-1.72216916" z3="6.58997147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.71454334" y3="-2.81008258" z3="7.66647854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4442975" y3="-3.03427109" z3="7.71048063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48768631" y3="-3.5006106" z3="8.71447831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3403093" y3="-2.38700885" z3="7.63719287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51616611" y3="-4.12395538" z3="6.6419006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.50022264" y3="-3.68328884" z3="5.62886488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4332636" y3="-4.73450285" z3="6.73431024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.35305749" y3="-4.80263308" z3="6.71512299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96685039" y3="-1.35291417" z3="6.48471189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51803388" y3="0.36438141" z3="7.22574496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8140915" y3="1.12631596" z3="6.86506276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2726717" y3="2.13170734" z3="7.10408082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21015781" y3="2.68755598" z3="7.28560709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.5237841" y3="1.17718714" z3="6.60013588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62856553" y3="2.70515927" z3="6.42093289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51900514" y3="1.85822988" z3="8.40615079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33689047" y3="2.81697318" z3="8.93410765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.15345028" y3="1.24931286" z3="9.08340774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.18548467" y3="1.12431251" z3="8.19297847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33949694" y3="0.25000271" z3="7.52940932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.82394757" y3="0.71807241" z3="9.1522387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10183697" y3="2.03184216" z3="7.61739429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27509267" y3="2.71497859" z3="6.60569137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3444278" y3="2.35773831" z3="8.37831778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6451,-2.1329,3.1705;-.4673,-1.6318,2.1998;-.624,-3.2243,2.9964;.2062,-1.8834,3.8306;-1.9639,-1.686,3.7961;-2.1307,-2.2179,4.7487;-2.8071,-1.9813,3.1429;-2.0324,-.1783,4.0473;-2.0038,.3534,3.0741;-1.1258,.1374,4.5996;-3.269,.2509,4.8455;-4.182,-.1094,4.3388;-3.3242,1.3523,4.9098;-3.2701,-.3371,6.2597;-2.2274,-.2664,8.5577;-3.0577,-.9602,8.7846;-2.2138,.4974,9.3658;-.9063,-1.0551,8.6317;-.7882,-1.4846,9.6488;-.0534,-.3604,8.4878;-.8128,-2.1743,7.5968;-.8557,-1.7222,6.59;-1.7145,-2.8101,7.6665;.4443,-3.0343,7.7105;.4877,-3.5006,8.7145;1.3403,-2.387,7.6372;.5162,-4.124,6.6419;.5002,-3.6833,5.6289;1.4333,-4.7345,6.7343;-.3531,-4.8026,6.7151;-3.9669,-1.3529,6.4847;-2.518,.3644,7.2257;-1.8141,1.1263,6.8651;-7.2727,2.1317,7.1041;-8.2102,2.6876,7.2856;-7.5238,1.1772,6.6001;-6.6286,2.7052,6.4209;-6.519,1.8582,8.4062;-6.3369,2.817,8.9341;-7.1535,1.2493,9.0834;-5.1855,1.1243,8.193;-5.3395,.25,7.5294;-4.8239,.7181,9.1522;-4.1018,2.0318,7.6174;-4.2751,2.715,6.6057;-3.3444,2.3577,8.3783;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724346044694</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">0.005533833137 0.000877615217 0.030449749418 0.008515143211</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">-0.013156567 -0.002333693 -0.000259245 0.000276108 0.000398907 0.000445674 0.000682581 0.001224079 0.001477560 0.002042858 0.002680314 0.003122489 0.003319111 0.003785105 0.004037550 0.004617266 0.007005878 0.007235697 0.009275066 0.010539101 0.010688013 0.012594957 0.015907002 0.017717070 0.017869846 0.019299252 0.024776538 0.025970582 0.027707138 0.028704932 0.030420079 0.032928078 0.035253309 0.038941991 0.041031473 0.041766225 0.046245325 0.046859695 0.049244991 0.050180464 0.050347291 0.050961130 0.051293060 0.053091723 0.054703181 0.056198061 0.063081918 0.064216511 0.064758973 0.065571019 0.070046680 0.072690540 0.074344274 0.075921638 0.078356113 0.079304824 0.081661860 0.084834748 0.085947387 0.088789796 0.091771902 0.101520893 0.104567245 0.108766096 0.110533100 0.112946658 0.113859870 0.116645099 0.123057069 0.129624432 0.134517908 0.138463342 0.140865340 0.146768321 0.153913702 0.154806443 0.159786521 0.161515309 0.164052913 0.178247748 0.183773323 0.189893747 0.194945198 0.211141744 0.216889496 0.217642338 0.224605928 0.240102212 0.255534263 0.260920761 0.294163557 0.312319835 0.338051220 0.403832574 0.420774894 0.469920530 0.514961401 0.525082321 0.566377503 0.584844948 0.625312720 0.641880337 0.680802364 0.740299125 0.742085302 0.757027074 0.761826614 0.766059586 0.769878067 0.776439099 0.784316367 0.791429902 0.803887186 0.805882607 0.808402081 0.815766152 0.836984128 0.844333803 0.851670125 0.859442122 0.865164201 0.882314433 0.895526039 0.901355594 0.908502910 0.914867136 0.920672886 0.926940027 0.935408065 0.979927684 1.398838937 1.475983991</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="-0.65052973" y3="-2.13477274" z3="3.1670962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47865008" y3="-1.63230646" z3="2.19609413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62789384" y3="-3.22582855" z3="2.99166779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20406771" y3="-1.88447482" z3="3.8233273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96717344" y3="-1.69087838" z3="3.79902772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12792697" y3="-2.22217689" z3="4.7529743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81267464" y3="-1.98872594" z3="3.15014018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03831848" y3="-0.18334582" z3="4.04939668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01286905" y3="0.34770463" z3="3.07571309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.13113416" y3="0.13441327" z3="4.59955772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27346168" y3="0.24482157" z3="4.8504487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18859493" y3="-0.11441726" z3="4.34507185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32770326" y3="1.34663402" z3="4.91510787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27139469" y3="-0.34502401" z3="6.26433771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22698935" y3="-0.27744504" z3="8.56123496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.05680741" y3="-0.97244372" z3="8.78552087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21684341" y3="0.48608883" z3="9.3697487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90474517" y3="-1.06375568" z3="8.6389359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78891919" y3="-1.49466139" z3="9.65571149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05276186" y3="-0.36721102" z3="8.49849812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80637579" y3="-2.18082057" z3="7.60226677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.85541295" y3="-1.72710503" z3="6.59645584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.70393367" y3="-2.82261491" z3="7.67351824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.45712322" y3="-3.03217" z3="7.70971798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5073736" y3="-3.50113089" z3="8.71214608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3481298" y3="-2.37805277" z3="7.63560055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.53361287" y3="-4.11760995" z3="6.63667058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.51016493" y3="-3.67323417" z3="5.62542924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.45621625" y3="-4.72051511" z3="6.72299032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.32943732" y3="-4.80377117" z3="6.71024342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96977155" y3="-1.3602281" z3="6.48911191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51407114" y3="0.35134269" z3="7.22805319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81314716" y3="1.11680588" z3="6.86880672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.27117096" y3="2.15123697" z3="7.10001071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21037623" y3="2.71214179" z3="7.28048947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.53245475" y3="1.20763688" z3="6.59056064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62608472" y3="2.7288151" z3="6.41779512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52453298" y3="1.86514876" z3="8.40179372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34289637" y3="2.81551422" z3="8.94140859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1682238" y3="1.2569822" z3="9.06339288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.19358936" y3="1.12685189" z3="8.18598338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35231533" y3="0.26176868" z3="7.51674238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.83230249" y3="0.71745152" z3="9.14935631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10887758" y3="2.03786404" z3="7.6191983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27171926" y3="2.72252209" z3="6.60995865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34857244" y3="2.35343157" z3="8.38057596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6505,-2.1348,3.1671;-.4787,-1.6323,2.1961;-.6279,-3.2258,2.9917;.2041,-1.8845,3.8233;-1.9672,-1.6909,3.799;-2.1279,-2.2222,4.753;-2.8127,-1.9887,3.1501;-2.0383,-.1833,4.0494;-2.0129,.3477,3.0757;-1.1311,.1344,4.5996;-3.2735,.2448,4.8504;-4.1886,-.1144,4.3451;-3.3277,1.3466,4.9151;-3.2714,-.345,6.2643;-2.227,-.2774,8.5612;-3.0568,-.9724,8.7855;-2.2168,.4861,9.3697;-.9047,-1.0638,8.6389;-.7889,-1.4947,9.6557;-.0528,-.3672,8.4985;-.8064,-2.1808,7.6023;-.8554,-1.7271,6.5965;-1.7039,-2.8226,7.6735;.4571,-3.0322,7.7097;.5074,-3.5011,8.7121;1.3481,-2.3781,7.6356;.5336,-4.1176,6.6367;.5102,-3.6732,5.6254;1.4562,-4.7205,6.723;-.3294,-4.8038,6.7102;-3.9698,-1.3602,6.4891;-2.5141,.3513,7.2281;-1.8131,1.1168,6.8688;-7.2712,2.1512,7.1;-8.2104,2.7121,7.2805;-7.5325,1.2076,6.5906;-6.6261,2.7288,6.4178;-6.5245,1.8651,8.4018;-6.3429,2.8155,8.9414;-7.1682,1.257,9.0634;-5.1936,1.1269,8.186;-5.3523,.2618,7.5167;-4.8323,.7175,9.1494;-4.1089,2.0379,7.6192;-4.2717,2.7225,6.61;-3.3486,2.3534,8.3806;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724352979681</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">0.004930653361 0.000816428920 0.031927017717 0.008509604909</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">-0.013287152 -0.001119058 -0.000218988 0.000290068 0.000405523 0.000446634 0.000682383 0.001226139 0.001489001 0.002043896 0.002682573 0.003135294 0.003320575 0.003790157 0.004049441 0.004621175 0.007024472 0.007250672 0.009274798 0.010541179 0.010689412 0.012617497 0.015907170 0.017744751 0.017890714 0.019322505 0.024776607 0.025974528 0.027706733 0.028714790 0.030420369 0.032938386 0.035253520 0.038942298 0.041067106 0.041800556 0.046537458 0.046869122 0.049247921 0.050180531 0.050347225 0.050962313 0.051293467 0.053092043 0.054703474 0.056198186 0.063082566 0.064218647 0.064828663 0.065575462 0.070048592 0.072692332 0.074424008 0.075921907 0.078357908 0.079306774 0.081664808 0.084838454 0.085998778 0.089061110 0.092019465 0.101522831 0.104615704 0.108794307 0.110532980 0.112951117 0.113859913 0.116986293 0.123057653 0.129624387 0.134529603 0.138468154 0.140981027 0.146782248 0.153914654 0.154809990 0.159787845 0.161536784 0.165071554 0.178317359 0.183774837 0.189936343 0.194950568 0.211156816 0.216968243 0.217905794 0.224928915 0.240108450 0.255534628 0.261034226 0.294163692 0.312336934 0.338054903 0.403861765 0.420781682 0.469923289 0.515195894 0.525218110 0.566384461 0.584846335 0.625318457 0.641984595 0.680823086 0.740736914 0.742308942 0.757028293 0.761827948 0.766060545 0.769881977 0.776442657 0.784322957 0.792162058 0.803900513 0.805882776 0.808401867 0.815772365 0.836985044 0.844344841 0.852536349 0.859463452 0.865167099 0.882387168 0.895534441 0.901355467 0.908503136 0.914870641 0.921842896 0.926992409 0.937411726 0.979926952 1.398923868 1.476089569</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="-0.65489604" y3="-2.14106983" z3="3.16650233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48759095" y3="-1.64156141" z3="2.1931857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62994182" y3="-3.23221678" z3="2.99476969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20060462" y3="-1.88604522" z3="3.81851204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96983663" y3="-1.69783131" z3="3.80209002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12698032" y3="-2.22775545" z3="4.75733855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8173363" y3="-1.99729206" z3="3.1566519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.04082152" y3="-0.18981604" z3="4.05024186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0169714" y3="0.33944766" z3="3.07557468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.13273539" y3="0.1287389" z3="4.59832683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27470851" y3="0.23923881" z3="4.8522688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18876059" y3="-0.12053166" z3="4.34772358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32896552" y3="1.34034269" z3="4.91544965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27362324" y3="-0.35037814" z3="6.26652602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.230355" y3="-0.28568379" z3="8.56322538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0602285" y3="-0.98222917" z3="8.78373699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2238454" y3="0.47708073" z3="9.37286655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90668607" y3="-1.06969647" z3="8.64339408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.79301799" y3="-1.50332532" z3="9.65924574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05581657" y3="-0.37058726" z3="8.50788041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80212368" y3="-2.18276401" z3="7.60280801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8510172" y3="-1.72478904" z3="6.5989049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.69750779" y3="-2.82851174" z3="7.6695083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.46553651" y3="-3.02822753" z3="7.70958427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51677912" y3="-3.50079333" z3="8.71025128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35248803" y3="-2.36840944" z3="7.63958067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.55121347" y3="-4.10896383" z3="6.63324619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.52387083" y3="-3.66146333" z3="5.62352887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.47888147" y3="-4.70403729" z3="6.71769332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.30560894" y3="-4.80288444" z3="6.70471318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97529423" y3="-1.3644785" z3="6.49075058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5136582" y3="0.34304999" z3="7.22943199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8139693" y3="1.11013389" z3="6.87197687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.27585358" y3="2.17740107" z3="7.10197487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20878956" y3="2.73912334" z3="7.29190733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.53737224" y3="1.23857415" z3="6.57849004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62624404" y3="2.76074212" z3="6.43119956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5295887" y3="1.86937079" z3="8.40045105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34250736" y3="2.81315411" z3="8.95136564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1736131" y3="1.25157651" z3="9.05788699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20076517" y3="1.12904477" z3="8.17727646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35926456" y3="0.26758442" z3="7.49821611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84362705" y3="0.70089978" z3="9.12685952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11299611" y3="2.0406809" z3="7.61992318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26801825" y3="2.72697507" z3="6.61084871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35240601" y3="2.34863892" z3="8.38399955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6549,-2.1411,3.1665;-.4876,-1.6416,2.1932;-.6299,-3.2322,2.9948;.2006,-1.886,3.8185;-1.9698,-1.6978,3.8021;-2.127,-2.2278,4.7573;-2.8173,-1.9973,3.1567;-2.0408,-.1898,4.0502;-2.017,.3394,3.0756;-1.1327,.1287,4.5983;-3.2747,.2392,4.8523;-4.1888,-.1205,4.3477;-3.329,1.3403,4.9154;-3.2736,-.3504,6.2665;-2.2304,-.2857,8.5632;-3.0602,-.9822,8.7837;-2.2238,.4771,9.3729;-.9067,-1.0697,8.6434;-.793,-1.5033,9.6592;-.0558,-.3706,8.5079;-.8021,-2.1828,7.6028;-.851,-1.7248,6.5989;-1.6975,-2.8285,7.6695;.4655,-3.0282,7.7096;.5168,-3.5008,8.7103;1.3525,-2.3684,7.6396;.5512,-4.109,6.6332;.5239,-3.6615,5.6235;1.4789,-4.704,6.7177;-.3056,-4.8029,6.7047;-3.9753,-1.3645,6.4908;-2.5137,.343,7.2294;-1.814,1.1101,6.872;-7.2759,2.1774,7.102;-8.2088,2.7391,7.2919;-7.5374,1.2386,6.5785;-6.6262,2.7607,6.4312;-6.5296,1.8694,8.4005;-6.3425,2.8132,8.9514;-7.1736,1.2516,9.0579;-5.2008,1.129,8.1773;-5.3593,.2676,7.4982;-4.8436,.7009,9.1269;-4.113,2.0407,7.6199;-4.268,2.727,6.6108;-3.3524,2.3486,8.384;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724366085793</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">0.004366290264 0.000685795976 0.033390991422 0.008514342769</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">-0.013297752 -0.001185085 -0.000152107 0.000307960 0.000422312 0.000446941 0.000682487 0.001225495 0.001492379 0.002043524 0.002693056 0.003152222 0.003320568 0.003801877 0.004071678 0.004619682 0.007047134 0.007265414 0.009274663 0.010545411 0.010688336 0.012630498 0.015908615 0.017744421 0.017889784 0.019350199 0.024776832 0.025975395 0.027708071 0.028721137 0.030428081 0.032941527 0.035254087 0.038942651 0.041086240 0.041824304 0.046579070 0.046874108 0.049247576 0.050180821 0.050347276 0.050963448 0.051293503 0.053105266 0.054728459 0.056198625 0.063083154 0.064225047 0.064908356 0.065580923 0.070052059 0.072703565 0.074670173 0.075929638 0.078367316 0.079306984 0.081670417 0.084839027 0.086055453 0.089276195 0.092159743 0.101523093 0.104653502 0.108791871 0.110537549 0.112953356 0.113860552 0.117153174 0.123059799 0.129624463 0.134561756 0.138479906 0.141261243 0.146798248 0.153915123 0.154810454 0.159789749 0.161536123 0.165747496 0.178357455 0.183774880 0.189938388 0.194956223 0.211162522 0.216974778 0.218110583 0.225117198 0.240113124 0.255536175 0.261092601 0.294165048 0.312354981 0.338057698 0.403862111 0.420786418 0.469923450 0.515257006 0.525304070 0.566391723 0.584846633 0.625322118 0.641981398 0.680854833 0.740967395 0.742497655 0.757031092 0.761829475 0.766070671 0.769882252 0.776443143 0.784333540 0.792665830 0.803901781 0.805905780 0.808413686 0.815774712 0.836986224 0.844346649 0.852769974 0.859465309 0.865167107 0.882917745 0.895536772 0.901355718 0.908505106 0.914870548 0.922650344 0.927046313 0.938927146 0.979926182 1.398968515 1.476101256</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="-0.65626722" y3="-2.15126631" z3="3.16720388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49108826" y3="-1.65672167" z3="2.19097542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63315509" y3="-3.24374052" z3="3.00073264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20186096" y3="-1.8941046" z3="3.81580769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96954512" y3="-1.70467708" z3="3.80397284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12522445" y3="-2.2309835" z3="4.76144614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81824272" y3="-2.00608378" z3="3.16129728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03938719" y3="-0.1962342" z3="4.04694209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.01508878" y3="0.3299103" z3="3.07052805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1312418" y3="0.12329915" z3="4.59394652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27238812" y3="0.23738662" z3="4.84810574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18886796" y3="-0.11772397" z3="4.34282936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32082627" y3="1.33942528" z3="4.91057839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27367224" y3="-0.35329187" z3="6.26211843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23413626" y3="-0.2924523" z3="8.56019599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06265612" y3="-0.99199902" z3="8.77523691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23396297" y3="0.4685635" z3="9.37147792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90863752" y3="-1.07255671" z3="8.64563186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.79956453" y3="-1.50976145" z3="9.66050862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.05908617" y3="-0.37052816" z3="8.51752459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79519817" y3="-2.1812753" z3="7.60157057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83982768" y3="-1.71978879" z3="6.5990585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68896279" y3="-2.82973281" z3="7.66107665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4735292" y3="-3.0245217" z3="7.71204328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52046376" y3="-3.49974568" z3="8.71164434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36031255" y3="-2.36327694" z3="7.64800134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.56510273" y3="-4.10277596" z3="6.63284359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.54310832" y3="-3.65195283" z3="5.62451899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4926246" y3="-4.698975" z3="6.72017084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.29303745" y3="-4.79689585" z3="6.69767672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97554443" y3="-1.36753647" z3="6.48358631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51328378" y3="0.3366397" z3="7.22586573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81517605" y3="1.10684621" z3="6.8715599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28033408" y3="2.20018934" z3="7.11452846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21391947" y3="2.76189356" z3="7.31471316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.54771092" y3="1.27196514" z3="6.57662613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63141136" y3="2.79180851" z3="6.44907145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53346574" y3="1.86804403" z3="8.40550153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34242112" y3="2.80294568" z3="8.97086261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17916349" y3="1.24450068" z3="9.05348663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20937672" y3="1.12571051" z3="8.1664692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37451749" y3="0.27871512" z3="7.4780561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84705534" y3="0.69274177" z3="9.11879631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12238851" y3="2.04262972" z3="7.61796202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27387567" y3="2.73240809" z3="6.611434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36126187" y3="2.34343578" z3="8.38370351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6563,-2.1513,3.1672;-.4911,-1.6567,2.191;-.6332,-3.2437,3.0007;.2019,-1.8941,3.8158;-1.9695,-1.7047,3.804;-2.1252,-2.231,4.7614;-2.8182,-2.0061,3.1613;-2.0394,-.1962,4.0469;-2.0151,.3299,3.0705;-1.1312,.1233,4.5939;-3.2724,.2374,4.8481;-4.1889,-.1177,4.3428;-3.3208,1.3394,4.9106;-3.2737,-.3533,6.2621;-2.2341,-.2925,8.5602;-3.0627,-.992,8.7752;-2.234,.4686,9.3715;-.9086,-1.0726,8.6456;-.7996,-1.5098,9.6605;-.0591,-.3705,8.5175;-.7952,-2.1813,7.6016;-.8398,-1.7198,6.5991;-1.689,-2.8297,7.6611;.4735,-3.0245,7.712;.5205,-3.4997,8.7116;1.3603,-2.3633,7.648;.5651,-4.1028,6.6328;.5431,-3.652,5.6245;1.4926,-4.699,6.7202;-.293,-4.7969,6.6977;-3.9755,-1.3675,6.4836;-2.5133,.3366,7.2259;-1.8152,1.1068,6.8716;-7.2803,2.2002,7.1145;-8.2139,2.7619,7.3147;-7.5477,1.272,6.5766;-6.6314,2.7918,6.4491;-6.5335,1.868,8.4055;-6.3424,2.8029,8.9709;-7.1792,1.2445,9.0535;-5.2094,1.1257,8.1665;-5.3745,.2787,7.4781;-4.8471,.6927,9.1188;-4.1224,2.0426,7.618;-4.2739,2.7324,6.6114;-3.3613,2.3434,8.3837;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724373223788</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">0.004173017239 0.000745711803 0.030709477781 0.008509297329</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">-0.013385289 -0.001057043 -0.000155854 0.000306141 0.000413109 0.000446700 0.000682476 0.001226445 0.001493181 0.002043583 0.002691487 0.003151703 0.003325289 0.003797968 0.004084907 0.004645441 0.007051431 0.007267763 0.009274435 0.010546928 0.010691906 0.012630335 0.015908514 0.017757948 0.017890367 0.019355979 0.024777645 0.025975504 0.027708786 0.028721623 0.030455622 0.032942002 0.035254191 0.038943179 0.041126462 0.041866359 0.046584766 0.046873668 0.049248744 0.050180949 0.050347272 0.050973084 0.051299567 0.053140572 0.054823347 0.056205629 0.063085266 0.064247315 0.064921120 0.065586586 0.070056084 0.072736440 0.074977598 0.075955179 0.078383539 0.079306920 0.081670799 0.084844291 0.086081085 0.089412076 0.092339073 0.101523478 0.104663946 0.108823409 0.110544336 0.112955460 0.113863020 0.117273187 0.123062771 0.129625126 0.134599229 0.138481950 0.141571394 0.146802841 0.153914987 0.154810858 0.159791945 0.161554594 0.166491134 0.178432447 0.183778750 0.189942505 0.194967031 0.211183841 0.216986404 0.218161274 0.225240142 0.240136829 0.255585370 0.261131102 0.294197168 0.312354885 0.338058917 0.403914856 0.420835984 0.469924819 0.515292077 0.525373578 0.566396149 0.584846634 0.625325069 0.642168523 0.680881995 0.741031928 0.742595991 0.757031522 0.761830581 0.766072084 0.769882383 0.776443578 0.784336429 0.793253342 0.803913465 0.806037693 0.808420589 0.815776637 0.836988087 0.844346551 0.852818153 0.859465651 0.865186329 0.884121830 0.895539914 0.901356232 0.908505616 0.914887900 0.923447046 0.927069581 0.939708387 0.979937023 1.399031407 1.476106603</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="-0.65774946" y3="-2.16424479" z3="3.16781287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49212139" y3="-1.67252816" z3="2.19033585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6365718" y3="-3.25688887" z3="3.00419978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20108846" y3="-1.90720631" z3="3.81517914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96958518" y3="-1.71269745" z3="3.80423862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12600457" y3="-2.23657027" z3="4.76281928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81972482" y3="-2.0131575" z3="3.16274185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03482005" y3="-0.20298493" z3="4.04400096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00713656" y3="0.32090482" z3="3.06640456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.1260263" y3="0.11440362" z3="4.59170747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2678579" y3="0.23708138" z3="4.84192859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18377864" y3="-0.11440784" z3="4.33433174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.31195851" y3="1.33889188" z3="4.90334183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27574623" y3="-0.35355577" z3="6.25615047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24080838" y3="-0.2962142" z3="8.55659637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.06738569" y3="-0.99971362" z3="8.76647113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24679033" y3="0.46242672" z3="9.37017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91257368" y3="-1.07109251" z3="8.6445932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80583847" y3="-1.51049779" z3="9.65869144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0652479" y3="-0.36546821" z3="8.52170116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.7912571" y3="-2.17677583" z3="7.5979774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82965192" y3="-1.71261393" z3="6.596349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68501088" y3="-2.82618549" z3="7.65024045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47713747" y3="-3.01959471" z3="7.71467225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51820073" y3="-3.49670064" z3="8.71366887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36362325" y3="-2.35776942" z3="7.65767145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.57640794" y3="-4.09505533" z3="6.63420503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56106872" y3="-3.64257835" z3="5.62645951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50335028" y3="-4.68995688" z3="6.72716471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.28078723" y3="-4.78980841" z3="6.69156671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97991019" y3="-1.36765157" z3="6.47383677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.51768515" y3="0.33535761" z3="7.22307939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8188774" y3="1.1056637" z3="6.8710446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28461064" y3="2.2205707" z3="7.12774957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2141159" y3="2.78225501" z3="7.33977201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.55576775" y3="1.30267462" z3="6.57526022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.63546286" y3="2.82181293" z3="6.47096112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53654805" y3="1.86606091" z3="8.41349047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34185052" y3="2.79038633" z3="8.99456402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18410188" y3="1.23410192" z3="9.05123478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21332285" y3="1.12382488" z3="8.16315183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37914299" y3="0.27692226" z3="7.46662197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85202761" y3="0.6729956" z3="9.0999952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12609876" y3="2.04175712" z3="7.61730282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27568936" y3="2.73313122" z3="6.61200998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36520076" y3="2.34115178" z3="8.38442176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6577,-2.1642,3.1678;-.4921,-1.6725,2.1903;-.6366,-3.2569,3.0042;.2011,-1.9072,3.8152;-1.9696,-1.7127,3.8042;-2.126,-2.2366,4.7628;-2.8197,-2.0132,3.1627;-2.0348,-.203,4.044;-2.0071,.3209,3.0664;-1.126,.1144,4.5917;-3.2679,.2371,4.8419;-4.1838,-.1144,4.3343;-3.312,1.3389,4.9033;-3.2757,-.3536,6.2562;-2.2408,-.2962,8.5566;-3.0674,-.9997,8.7665;-2.2468,.4624,9.3702;-.9126,-1.0711,8.6446;-.8058,-1.5105,9.6587;-.0652,-.3655,8.5217;-.7913,-2.1768,7.598;-.8297,-1.7126,6.5963;-1.685,-2.8262,7.6502;.4771,-3.0196,7.7147;.5182,-3.4967,8.7137;1.3636,-2.3578,7.6577;.5764,-4.0951,6.6342;.5611,-3.6426,5.6265;1.5034,-4.69,6.7272;-.2808,-4.7898,6.6916;-3.9799,-1.3677,6.4738;-2.5177,.3354,7.2231;-1.8189,1.1057,6.871;-7.2846,2.2206,7.1277;-8.2141,2.7823,7.3398;-7.5558,1.3027,6.5753;-6.6355,2.8218,6.471;-6.5365,1.8661,8.4135;-6.3419,2.7904,8.9946;-7.1841,1.2341,9.0512;-5.2133,1.1238,8.1632;-5.3791,.2769,7.4666;-4.852,.673,9.1;-4.1261,2.0418,7.6173;-4.2757,2.7331,6.612;-3.3652,2.3412,8.3844;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724378464784</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">0.004696475778 0.000741950202 0.028961494784 0.008514464510</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">-0.013362227 -0.001190903 -0.000157830 0.000304727 0.000403173 0.000449825 0.000685364 0.001233984 0.001497843 0.002043744 0.002692403 0.003155516 0.003333220 0.003819949 0.004082892 0.004652814 0.007051457 0.007268770 0.009276907 0.010547326 0.010697696 0.012632605 0.015908638 0.017777855 0.017904097 0.019356749 0.024779117 0.025976524 0.027710079 0.028721902 0.030481756 0.032943001 0.035254477 0.038945076 0.041181698 0.041919566 0.046590926 0.046889015 0.049254372 0.050181447 0.050347174 0.050977742 0.051304664 0.053208939 0.055006744 0.056209094 0.063085861 0.064288924 0.064957206 0.065589890 0.070059206 0.072767306 0.075270855 0.076015557 0.078403471 0.079306801 0.081670765 0.084859402 0.086101743 0.089550788 0.092630984 0.101523924 0.104669928 0.108911591 0.110558871 0.112955895 0.113864744 0.117378536 0.123067180 0.129625646 0.134626997 0.138491142 0.141953830 0.146820076 0.153915594 0.154814981 0.159792562 0.161553670 0.167059310 0.178494273 0.183778149 0.190005470 0.194974598 0.211202034 0.216985136 0.218197145 0.225356126 0.240144766 0.255592593 0.261147096 0.294198276 0.312356258 0.338058733 0.403914000 0.420833170 0.469929184 0.515327837 0.525372184 0.566398618 0.584847007 0.625328041 0.642415871 0.680896813 0.741116842 0.742720120 0.757031970 0.761830625 0.766076623 0.769883045 0.776443502 0.784336856 0.793466794 0.803920024 0.806309492 0.808439119 0.815777017 0.836989438 0.844346768 0.852858692 0.859467805 0.865196353 0.885807321 0.895544955 0.901356587 0.908505484 0.914887553 0.923888678 0.927113652 0.940871506 0.979945988 1.399140477 1.476107712</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="-0.66044116" y3="-2.17700839" z3="3.16777229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49348734" y3="-1.68959242" z3="2.1883099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64314358" y3="-3.2704195" z3="3.0082017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19934475" y3="-1.92036317" z3="3.81376043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9702885" y3="-1.7188801" z3="3.80351772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12917824" y3="-2.24063942" z3="4.76279491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82187182" y3="-2.01640165" z3="3.16252046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02862894" y3="-0.2087244" z3="4.04122152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.99593703" y3="0.31400598" z3="3.06321679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11960564" y3="0.1047342" z3="4.59087227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26122325" y3="0.23863072" z3="4.83579384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17820558" y3="-0.1074227" z3="4.32573779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29857189" y3="1.34098434" z3="4.89662668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27471436" y3="-0.35228982" z3="6.24974097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24671884" y3="-0.29803235" z3="8.55271549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07325124" y3="-1.00332374" z3="8.7582189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25664006" y3="0.45917725" z3="9.36797243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91734376" y3="-1.07125348" z3="8.64397416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81335214" y3="-1.51253704" z3="9.65755725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07057704" y3="-0.36389213" z3="8.52546288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78963354" y3="-2.17492492" z3="7.59587115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82427361" y3="-1.70937491" z3="6.59479284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68233071" y3="-2.82592298" z3="7.64281532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47978542" y3="-3.01512859" z3="7.71832243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51527699" y3="-3.49447625" z3="8.7164549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36500845" y3="-2.35135109" z3="7.66878381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58875762" y3="-4.0879861" z3="6.63633486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57959031" y3="-3.6336537" z3="5.62935348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51603545" y3="-4.68186201" z3="6.73462035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26797371" y3="-4.78406089" z3="6.68659488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97895836" y3="-1.36665052" z3="6.46430622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.519561" y3="0.33522688" z3="7.21917212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82018401" y3="1.10706611" z3="6.87087173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2897465" y3="2.23892264" z3="7.14412389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21860079" y3="2.79660348" z3="7.3687335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.56202365" y3="1.32966968" z3="6.57624654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64199546" y3="2.84961137" z3="6.49635142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53677076" y3="1.86134009" z3="8.41895217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33477603" y3="2.77610733" z3="9.01168203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18175648" y3="1.22091907" z3="9.05328003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21944619" y3="1.11662152" z3="8.15131207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39570852" y3="0.28600528" z3="7.447015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85153395" y3="0.66179474" z3="9.09126538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13276456" y3="2.03904785" z3="7.61251379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2812627" y3="2.73315586" z3="6.60886267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37528687" y3="2.33700408" z3="8.38326728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6604,-2.177,3.1678;-.4935,-1.6896,2.1883;-.6431,-3.2704,3.0082;.1993,-1.9204,3.8138;-1.9703,-1.7189,3.8035;-2.1292,-2.2406,4.7628;-2.8219,-2.0164,3.1625;-2.0286,-.2087,4.0412;-1.9959,.314,3.0632;-1.1196,.1047,4.5909;-3.2612,.2386,4.8358;-4.1782,-.1074,4.3257;-3.2986,1.341,4.8966;-3.2747,-.3523,6.2497;-2.2467,-.298,8.5527;-3.0733,-1.0033,8.7582;-2.2566,.4592,9.368;-.9173,-1.0713,8.644;-.8134,-1.5125,9.6576;-.0706,-.3639,8.5255;-.7896,-2.1749,7.5959;-.8243,-1.7094,6.5948;-1.6823,-2.8259,7.6428;.4798,-3.0151,7.7183;.5153,-3.4945,8.7165;1.365,-2.3514,7.6688;.5888,-4.088,6.6363;.5796,-3.6337,5.6294;1.516,-4.6819,6.7346;-.268,-4.7841,6.6866;-3.979,-1.3667,6.4643;-2.5196,.3352,7.2192;-1.8202,1.1071,6.8709;-7.2897,2.2389,7.1441;-8.2186,2.7966,7.3687;-7.562,1.3297,6.5762;-6.642,2.8496,6.4964;-6.5368,1.8613,8.419;-6.3348,2.7761,9.0117;-7.1818,1.2209,9.0533;-5.2194,1.1166,8.1513;-5.3957,.286,7.447;-4.8515,.6618,9.0913;-4.1328,2.039,7.6125;-4.2813,2.7332,6.6089;-3.3753,2.337,8.3833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724379266557</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">0.005403593328 0.000787337454 0.027313343114 0.008514104345</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">-0.013360793 -0.001312890 -0.000153240 0.000304039 0.000395805 0.000451428 0.000684730 0.001233988 0.001501439 0.002044719 0.002692767 0.003176409 0.003333468 0.003849267 0.004095150 0.004662749 0.007051232 0.007270671 0.009289898 0.010548941 0.010705394 0.012655416 0.015909219 0.017794302 0.017921435 0.019358349 0.024780429 0.025979163 0.027710397 0.028729543 0.030499415 0.032946080 0.035255141 0.038948199 0.041270648 0.042003641 0.046645182 0.046947301 0.049261009 0.050182660 0.050347184 0.050978117 0.051312286 0.053280800 0.055226164 0.056210321 0.063091909 0.064328811 0.064963987 0.065589618 0.070065131 0.072796261 0.075445884 0.076080313 0.078416365 0.079306633 0.081670511 0.084875401 0.086118143 0.089632740 0.093006899 0.101525677 0.104669656 0.109048287 0.110581719 0.112956037 0.113865854 0.117489412 0.123070645 0.129626838 0.134633369 0.138496884 0.142198674 0.146838269 0.153917338 0.154821026 0.159793137 0.161558191 0.167663600 0.178593212 0.183777840 0.190087689 0.194975880 0.211248166 0.216985476 0.218193976 0.225427410 0.240171862 0.255609498 0.261234106 0.294207044 0.312356076 0.338062746 0.403916305 0.420833094 0.469938977 0.515420461 0.525385238 0.566398455 0.584847016 0.625329789 0.643039445 0.680897061 0.741138451 0.742807643 0.757032172 0.761831154 0.766077150 0.769883117 0.776443453 0.784339720 0.793620940 0.803940302 0.806622899 0.808446980 0.815778620 0.836994577 0.844346783 0.852971098 0.859467817 0.865196181 0.887993721 0.895547964 0.901356711 0.908505709 0.914887602 0.924252314 0.927146285 0.941960839 0.979963702 1.399158658 1.476112943</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="-0.66365028" y3="-2.19101413" z3="3.16457371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49353181" y3="-1.70500731" z3="2.18494854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65382221" y3="-3.28493403" z3="3.00540049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1985835" y3="-1.94036469" z3="3.81043476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97093944" y3="-1.72444586" z3="3.80003991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13345109" y3="-2.24498174" z3="4.75946686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8239296" y3="-2.01724093" z3="3.15881335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02114284" y3="-0.21388868" z3="4.03741063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.9831435" y3="0.30852667" z3="3.05932618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11179833" y3="0.09467436" z3="4.58932413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25315189" y3="0.24068334" z3="4.82933503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17129715" y3="-0.09881359" z3="4.3162963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28378555" y3="1.34319255" z3="4.89171318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27270255" y3="-0.35285871" z3="6.24214865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25398625" y3="-0.30146011" z3="8.54973481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07799609" y3="-1.0107186" z3="8.74937373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27098102" y3="0.45295292" z3="9.36695883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92242053" y3="-1.06934976" z3="8.64501546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82078832" y3="-1.51163855" z3="9.65841248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07809197" y3="-0.35895367" z3="8.53067939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78721701" y3="-2.17128647" z3="7.59638428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81985596" y3="-1.70515748" z3="6.59546066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67796211" y3="-2.82508917" z3="7.63979999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4839865" y3="-3.00858106" z3="7.72257021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5166503" y3="-3.48897111" z3="8.72024981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36832964" y3="-2.34281522" z3="7.67717214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59899364" y3="-4.08027867" z3="6.6394335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.59639029" y3="-3.62396619" z3="5.63324218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52553099" y3="-4.67529662" z3="6.74227739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.25890734" y3="-4.77599252" z3="6.68306919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9738232" y3="-1.37025504" z3="6.45037703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52399071" y3="0.3351352" z3="7.2171609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82336519" y3="1.10710353" z3="6.87203963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29351971" y3="2.25566893" z3="7.16018082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21967192" y3="2.81571443" z3="7.39604685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.57588239" y3="1.35629016" z3="6.58420991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64763486" y3="2.87206618" z3="6.51312268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53830987" y3="1.85872727" z3="8.42844069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33195478" y3="2.76501986" z3="9.0341308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18639663" y3="1.2153676" z3="9.05308405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22335721" y3="1.11390499" z3="8.14743158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.400511" y3="0.28314431" z3="7.4341603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85621853" y3="0.6418366" z3="9.07194242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13661043" y3="2.03642858" z3="7.60952725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28635037" y3="2.73100509" z3="6.60585483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38028403" y3="2.33637358" z3="8.38111277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6637,-2.191,3.1646;-.4935,-1.705,2.1849;-.6538,-3.2849,3.0054;.1986,-1.9404,3.8104;-1.9709,-1.7244,3.8;-2.1335,-2.245,4.7595;-2.8239,-2.0172,3.1588;-2.0211,-.2139,4.0374;-1.9831,.3085,3.0593;-1.1118,.0947,4.5893;-3.2532,.2407,4.8293;-4.1713,-.0988,4.3163;-3.2838,1.3432,4.8917;-3.2727,-.3529,6.2421;-2.254,-.3015,8.5497;-3.078,-1.0107,8.7494;-2.271,.453,9.367;-.9224,-1.0693,8.645;-.8208,-1.5116,9.6584;-.0781,-.359,8.5307;-.7872,-2.1713,7.5964;-.8199,-1.7052,6.5955;-1.678,-2.8251,7.6398;.484,-3.0086,7.7226;.5167,-3.489,8.7202;1.3683,-2.3428,7.6772;.599,-4.0803,6.6394;.5964,-3.624,5.6332;1.5255,-4.6753,6.7423;-.2589,-4.776,6.6831;-3.9738,-1.3703,6.4504;-2.524,.3351,7.2172;-1.8234,1.1071,6.872;-7.2935,2.2557,7.1602;-8.2197,2.8157,7.396;-7.5759,1.3563,6.5842;-6.6476,2.8721,6.5131;-6.5383,1.8587,8.4284;-6.332,2.765,9.0341;-7.1864,1.2154,9.0531;-5.2234,1.1139,8.1474;-5.4005,.2831,7.4342;-4.8562,.6418,9.0719;-4.1366,2.0364,7.6095;-4.2864,2.731,6.6059;-3.3803,2.3364,8.3811;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724378215361</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">0.005019193462 0.000773150814 0.027306971854 0.008508697303</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">-0.013340776 -0.001236945 -0.000149989 0.000308221 0.000391333 0.000450557 0.000684407 0.001231559 0.001506833 0.002045616 0.002694475 0.003203171 0.003334370 0.003872595 0.004108199 0.004673205 0.007055241 0.007270616 0.009301538 0.010553410 0.010704197 0.012700439 0.015909314 0.017803842 0.017948449 0.019370800 0.024780491 0.025984790 0.027710924 0.028754143 0.030514683 0.032955247 0.035257500 0.038949120 0.041350449 0.042126452 0.046695507 0.047093126 0.049268717 0.050184315 0.050347020 0.050980896 0.051323560 0.053312829 0.055429648 0.056208885 0.063102490 0.064383278 0.064981874 0.065591084 0.070071895 0.072816063 0.075547608 0.076148241 0.078425812 0.079306851 0.081669676 0.084887637 0.086132485 0.089678211 0.093483102 0.101529663 0.104674212 0.109197287 0.110607151 0.112956440 0.113865878 0.117560339 0.123073785 0.129629321 0.134634113 0.138503190 0.142291248 0.146902872 0.153922175 0.154842596 0.159793195 0.161559968 0.168099936 0.178635539 0.183777745 0.190324144 0.194976220 0.211300276 0.216988547 0.218210886 0.225489730 0.240182855 0.255608143 0.261249212 0.294252396 0.312356840 0.338066225 0.403926175 0.420875247 0.469939811 0.515725929 0.525541887 0.566398475 0.584847882 0.625329883 0.643660657 0.680904697 0.741181541 0.742966102 0.757033728 0.761831281 0.766078176 0.769884715 0.776443333 0.784352208 0.793629966 0.803942478 0.806710384 0.808446970 0.815781535 0.837001160 0.844346972 0.853445340 0.859467904 0.865196309 0.890064944 0.895554145 0.901357723 0.908506064 0.914888106 0.924362830 0.927180743 0.943196648 0.979967071 1.399219062 1.476119218</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="-0.66816075" y3="-2.20393656" z3="3.16130656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49518149" y3="-1.71842559" z3="2.18205031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66356575" y3="-3.2972588" z3="3.00161844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19446939" y3="-1.95794252" z3="3.80764261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97266048" y3="-1.73039006" z3="3.79657177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13845892" y3="-2.25005027" z3="4.75575817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82754314" y3="-2.01771456" z3="3.15515393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01368903" y3="-0.21938055" z3="4.03444194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97085045" y3="0.30308775" z3="3.05662575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10293074" y3="0.08323784" z3="4.58784592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24446837" y3="0.24269985" z3="4.8240509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16265413" y3="-0.09161382" z3="4.30885607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26906488" y3="1.34506771" z3="4.88598406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27104579" y3="-0.35140854" z3="6.2365144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26122414" y3="-0.30362716" z3="8.54740242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08540962" y3="-1.01469452" z3="8.74177509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28251505" y3="0.44879197" z3="9.36681134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92851547" y3="-1.06957328" z3="8.64571145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82880923" y3="-1.51242405" z3="9.65900568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08506156" y3="-0.3573128" z3="8.53441055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78754803" y3="-2.17053734" z3="7.59649021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.81873084" y3="-1.70370206" z3="6.59580449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67644279" y3="-2.82721185" z3="7.63706492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48635706" y3="-3.00296019" z3="7.7264941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51735789" y3="-3.4842615" z3="8.72379417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36740418" y3="-2.33309124" z3="7.6854376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.61168403" y3="-4.07238565" z3="6.64304744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.6089244" y3="-3.61607742" z3="5.63711465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54160901" y3="-4.65965374" z3="6.7484998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.24007267" y3="-4.77418525" z3="6.68359461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97392858" y3="-1.36903144" z3="6.44073219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52637411" y3="0.33543511" z3="7.21517781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82514998" y3="1.109127" z3="6.87462486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29933609" y3="2.27273046" z3="7.17527711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22040268" y3="2.83162546" z3="7.42335382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58309591" y3="1.38143062" z3="6.58512952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65227916" y3="2.89483042" z3="6.53848418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53812127" y3="1.85570766" z3="8.43343795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32237492" y3="2.75184139" z3="9.04850177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18318382" y3="1.20434245" z3="9.05659073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22879376" y3="1.10648831" z3="8.13608114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41823762" y3="0.29168794" z3="7.4162653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85521478" y3="0.62832678" z3="9.06077718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14205367" y3="2.03241148" z3="7.60405959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28819736" y3="2.72873517" z3="6.60200582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39042771" y3="2.33170158" z3="8.38050991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6682,-2.2039,3.1613;-.4952,-1.7184,2.1821;-.6636,-3.2973,3.0016;.1945,-1.9579,3.8076;-1.9727,-1.7304,3.7966;-2.1385,-2.2501,4.7558;-2.8275,-2.0177,3.1552;-2.0137,-.2194,4.0344;-1.9709,.3031,3.0566;-1.1029,.0832,4.5878;-3.2445,.2427,4.8241;-4.1627,-.0916,4.3089;-3.2691,1.3451,4.886;-3.271,-.3514,6.2365;-2.2612,-.3036,8.5474;-3.0854,-1.0147,8.7418;-2.2825,.4488,9.3668;-.9285,-1.0696,8.6457;-.8288,-1.5124,9.659;-.0851,-.3573,8.5344;-.7875,-2.1705,7.5965;-.8187,-1.7037,6.5958;-1.6764,-2.8272,7.6371;.4864,-3.003,7.7265;.5174,-3.4843,8.7238;1.3674,-2.3331,7.6854;.6117,-4.0724,6.643;.6089,-3.6161,5.6371;1.5416,-4.6597,6.7485;-.2401,-4.7742,6.6836;-3.9739,-1.369,6.4407;-2.5264,.3354,7.2152;-1.8251,1.1091,6.8746;-7.2993,2.2727,7.1753;-8.2204,2.8316,7.4234;-7.5831,1.3814,6.5851;-6.6523,2.8948,6.5385;-6.5381,1.8557,8.4334;-6.3224,2.7518,9.0485;-7.1832,1.2043,9.0566;-5.2288,1.1065,8.1361;-5.4182,.2917,7.4163;-4.8552,.6283,9.0608;-4.1421,2.0324,7.6041;-4.2882,2.7287,6.602;-3.3904,2.3317,8.3805;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724379466980</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">0.004416575279 0.000667564637 0.026863237910 0.008509802281</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">-0.013332289 -0.000946612 -0.000147788 0.000308099 0.000393517 0.000464014 0.000690660 0.001230119 0.001508398 0.002045694 0.002694074 0.003210021 0.003347549 0.003872146 0.004120025 0.004716604 0.007060690 0.007279887 0.009307958 0.010557602 0.010702920 0.012744113 0.015912494 0.017808565 0.017964018 0.019391165 0.024780386 0.025990120 0.027713344 0.028779941 0.030523309 0.032959862 0.035261049 0.038949341 0.041399677 0.042231980 0.046727307 0.047311243 0.049270541 0.050185711 0.050347793 0.050987108 0.051330370 0.053328719 0.055544853 0.056211774 0.063114538 0.064415766 0.064984951 0.065598836 0.070078697 0.072822930 0.075578932 0.076167674 0.078426343 0.079308102 0.081669239 0.084888480 0.086141627 0.089701042 0.093883790 0.101534184 0.104686078 0.109298280 0.110626558 0.112957927 0.113867121 0.117592396 0.123076362 0.129631838 0.134634273 0.138508056 0.142301273 0.146956951 0.153923947 0.154869426 0.159793308 0.161560893 0.168431500 0.178667140 0.183778398 0.190482748 0.194979053 0.211374996 0.216999408 0.218276271 0.225520676 0.240206592 0.255607400 0.261332850 0.294330049 0.312356723 0.338068899 0.403927569 0.420933718 0.469940343 0.516021386 0.525806231 0.566398470 0.584850681 0.625331584 0.644258437 0.680923795 0.741193251 0.743052531 0.757036287 0.761831870 0.766082959 0.769897543 0.776444473 0.784363033 0.793632098 0.803943373 0.806753053 0.808448229 0.815782968 0.837006555 0.844347994 0.853770193 0.859468551 0.865200579 0.891880879 0.895567771 0.901358077 0.908508106 0.914890156 0.924435321 0.927197888 0.944111949 0.979969019 1.399402495 1.476128907</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="-0.67264454" y3="-2.21343406" z3="3.15203197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.50028453" y3="-1.73027068" z3="2.17132906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67482455" y3="-3.30751602" z3="2.99350757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19387315" y3="-1.97074132" z3="3.79484602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97319375" y3="-1.73362323" z3="3.79139884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13967532" y3="-2.25342987" z3="4.75037929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.83077682" y3="-2.01622405" z3="3.15152235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00712931" y3="-0.22323172" z3="4.03133606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95993541" y3="0.30077161" z3="3.05452244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09635238" y3="0.07413938" z3="4.58711353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23688587" y3="0.24382911" z3="4.81943213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15675781" y3="-0.0836911" z3="4.30150767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25482031" y3="1.34651399" z3="4.88363414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26759445" y3="-0.35347985" z3="6.23028425">
                           <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="-2.29450787" y3="0.44332588" z3="9.36630776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9344323" y3="-1.07101235" z3="8.64894431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83758699" y3="-1.5138977" z3="9.66260466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09199625" y3="-0.35719531" z3="8.54084358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78684825" y3="-2.17174573" z3="7.60066877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82096105" y3="-1.70635973" z3="6.59948334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67125458" y3="-2.83399286" z3="7.64186792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49218817" y3="-2.99599124" z3="7.73181238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52558675" y3="-3.47585847" z3="8.72966611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.369201" y3="-2.3207386" z3="7.690276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62402888" y3="-4.06653113" z3="6.6496693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.62042211" y3="-3.61089555" z3="5.6433045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55679194" y3="-4.6510057" z3="6.75652457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.22607532" y3="-4.77197126" z3="6.69017483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96483351" y3="-1.37506089" z3="6.42873785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52964785" y3="0.33432924" z3="7.21398334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82738909" y3="1.10840914" z3="6.877028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30237233" y3="2.29015784" z3="7.1910291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22089406" y3="2.85296601" z3="7.45021706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.60023825" y3="1.40748266" z3="6.59689019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65779536" y3="2.91542179" z3="6.55149568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53810384" y3="1.85422398" z3="8.44011239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31576949" y3="2.74316241" z3="9.06544609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18608534" y3="1.20244163" z3="9.05648513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.23428905" y3="1.10313833" z3="8.12776954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42677427" y3="0.29237312" z3="7.397682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.86173625" y3="0.60931838" z3="9.04027138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14607507" y3="2.02870982" z3="7.59940627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29291244" y3="2.7263086" z3="6.59696415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39709117" y3="2.32949121" z3="8.37820204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6726,-2.2134,3.152;-.5003,-1.7303,2.1713;-.6748,-3.3075,2.9935;.1939,-1.9707,3.7948;-1.9732,-1.7336,3.7914;-2.1397,-2.2534,4.7504;-2.8308,-2.0162,3.1515;-2.0071,-.2232,4.0313;-1.9599,.3008,3.0545;-1.0964,.0741,4.5871;-3.2369,.2438,4.8194;-4.1568,-.0837,4.3015;-3.2548,1.3465,4.8836;-3.2676,-.3535,6.2303;-2.2681,-.3075,8.5458;-3.0914,-1.0207,8.7354;-2.2945,.4433,9.3663;-.9344,-1.071,8.6489;-.8376,-1.5139,9.6626;-.092,-.3572,8.5408;-.7868,-2.1717,7.6007;-.821,-1.7064,6.5995;-1.6713,-2.834,7.6419;.4922,-2.996,7.7318;.5256,-3.4759,8.7297;1.3692,-2.3207,7.6903;.624,-4.0665,6.6497;.6204,-3.6109,5.6433;1.5568,-4.651,6.7565;-.2261,-4.772,6.6902;-3.9648,-1.3751,6.4287;-2.5296,.3343,7.214;-1.8274,1.1084,6.877;-7.3024,2.2902,7.191;-8.2209,2.853,7.4502;-7.6002,1.4075,6.5969;-6.6578,2.9154,6.5515;-6.5381,1.8542,8.4401;-6.3158,2.7432,9.0654;-7.1861,1.2024,9.0565;-5.2343,1.1031,8.1278;-5.4268,.2924,7.3977;-4.8617,.6093,9.0403;-4.1461,2.0287,7.5994;-4.2929,2.7263,6.597;-3.3971,2.3295,8.3782;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724379451538</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">0.003099237316 0.000565391044 0.031592326345 0.008510053923</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">-0.013327516 -0.000583205 -0.000145161 0.000315085 0.000413534 0.000454498 0.000688425 0.001232041 0.001510919 0.002046303 0.002694301 0.003210595 0.003368538 0.003872521 0.004116830 0.004715731 0.007063420 0.007285217 0.009313269 0.010558503 0.010702178 0.012763630 0.015916466 0.017812002 0.017972096 0.019403577 0.024780948 0.025996722 0.027716960 0.028796393 0.030533217 0.032960512 0.035263920 0.038949276 0.041421993 0.042313104 0.046741144 0.047508371 0.049269835 0.050186641 0.050350213 0.050995839 0.051337757 0.053332740 0.055619959 0.056225478 0.063122249 0.064457638 0.064992183 0.065606907 0.070078893 0.072824153 0.075590528 0.076173236 0.078427243 0.079310362 0.081668951 0.084889682 0.086146052 0.089712521 0.094168197 0.101535821 0.104706171 0.109369674 0.110639336 0.112959797 0.113868764 0.117600525 0.123077936 0.129634716 0.134636484 0.138508724 0.142304039 0.147012438 0.153925413 0.154890204 0.159793725 0.161561207 0.168565153 0.178666233 0.183777431 0.190652808 0.194981333 0.211427375 0.217004195 0.218326980 0.225524829 0.240210560 0.255608500 0.261340232 0.294350506 0.312356269 0.338068343 0.403934759 0.420996004 0.469944274 0.516304618 0.526102506 0.566398510 0.584850608 0.625335758 0.644590959 0.680945759 0.741208428 0.743129095 0.757040369 0.761832471 0.766104277 0.769905006 0.776444757 0.784364269 0.793644881 0.803946242 0.806768592 0.808457707 0.815784754 0.837006995 0.844348270 0.854221217 0.859468438 0.865201759 0.892826697 0.895585572 0.901359388 0.908511346 0.914890381 0.924437278 0.927204065 0.944696980 0.979970504 1.399769983 1.476129286</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="-0.67678593" y3="-2.21829192" z3="3.1417167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.50898856" y3="-1.73252458" z3="2.16181285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67984866" y3="-3.31137757" z3="2.9803127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19288106" y3="-1.97837399" z3="3.78155047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97380272" y3="-1.73832573" z3="3.78734491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13653452" y3="-2.25854953" z3="4.74674022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.83472455" y3="-2.0194289" z3="3.15119803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00462574" y3="-0.22764349" z3="4.02838244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95716978" y3="0.29648281" z3="3.05157686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09242254" y3="0.067692" z3="4.58343919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23313655" y3="0.24191399" z3="4.81733965">
                           <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="-3.2487136" y3="1.34410789" z3="4.88254959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26679641" y3="-0.35793154" z3="6.22728368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27386526" y3="-0.31518971" z3="8.54534762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0949025" y3="-1.03194447" z3="8.72952373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3063538" y3="0.43307054" z3="9.36787525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93795568" y3="-1.07345113" z3="8.65178954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84127999" y3="-1.51457652" z3="9.66608561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09844134" y3="-0.35655404" z3="8.5442893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78441441" y3="-2.17489908" z3="7.60512687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82279936" y3="-1.71125462" z3="6.60316839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.66455036" y3="-2.84305929" z3="7.64874242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50043029" y3="-2.99048248" z3="7.73623688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53923029" y3="-3.46747114" z3="8.73535488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37275914" y3="-2.3091939" z3="7.69117712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63857288" y3="-4.06270238" z3="6.65677722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.62756157" y3="-3.6101329" z3="5.64908133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.57715451" y3="-4.63661403" z3="6.7625878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.20329287" y3="-4.77662931" z3="6.70185042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96367799" y3="-1.38132447" z3="6.42132299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5321713" y3="0.32856158" z3="7.21410447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83126691" y3="1.10588043" z3="6.88107286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30725996" y3="2.31257801" z3="7.20029532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21712054" y3="2.88029031" z3="7.46912386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.61050137" y3="1.43907499" z3="6.59364596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65718786" y3="2.93850012" z3="6.56991977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54136067" y3="1.85730723" z3="8.44259464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30907288" y3="2.73613866" z3="9.07668977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18987865" y3="1.20076234" z3="9.05580044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.24310937" y3="1.09931955" z3="8.11793507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.44651217" y3="0.30181885" z3="7.38098872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.86909431" y3="0.59540604" z3="9.02689217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.15212631" y3="2.02539284" z3="7.59668641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29164484" y3="2.72499369" z3="6.59601988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.40626595" y3="2.32205336" z3="8.37989414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6768,-2.2183,3.1417;-.509,-1.7325,2.1618;-.6798,-3.3114,2.9803;.1929,-1.9784,3.7816;-1.9738,-1.7383,3.7873;-2.1365,-2.2585,4.7467;-2.8347,-2.0194,3.1512;-2.0046,-.2276,4.0284;-1.9572,.2965,3.0516;-1.0924,.0677,4.5834;-3.2331,.2419,4.8173;-4.1529,-.083,4.2986;-3.2487,1.3441,4.8825;-3.2668,-.3579,6.2273;-2.2739,-.3152,8.5453;-3.0949,-1.0319,8.7295;-2.3064,.4331,9.3679;-.938,-1.0735,8.6518;-.8413,-1.5146,9.6661;-.0984,-.3566,8.5443;-.7844,-2.1749,7.6051;-.8228,-1.7113,6.6032;-1.6646,-2.8431,7.6487;.5004,-2.9905,7.7362;.5392,-3.4675,8.7354;1.3728,-2.3092,7.6912;.6386,-4.0627,6.6568;.6276,-3.6101,5.6491;1.5772,-4.6366,6.7626;-.2033,-4.7766,6.7019;-3.9637,-1.3813,6.4213;-2.5322,.3286,7.2141;-1.8313,1.1059,6.8811;-7.3073,2.3126,7.2003;-8.2171,2.8803,7.4691;-7.6105,1.4391,6.5936;-6.6572,2.9385,6.5699;-6.5414,1.8573,8.4426;-6.3091,2.7361,9.0767;-7.1899,1.2008,9.0558;-5.2431,1.0993,8.1179;-5.4465,.3018,7.381;-4.8691,.5954,9.0269;-4.1521,2.0254,7.5967;-4.2916,2.725,6.596;-3.4063,2.3221,8.3799;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724378735475</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">0.002228172647 0.000394997479 0.027587352065 0.008567745002</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">-0.013332640 -0.000310728 -0.000141914 0.000318781 0.000402095 0.000445822 0.000687896 0.001232081 0.001512357 0.002047302 0.002695626 0.003211269 0.003376804 0.003873637 0.004119208 0.004721241 0.007063054 0.007316121 0.009317432 0.010558901 0.010701454 0.012768433 0.015925816 0.017815088 0.017984571 0.019414435 0.024781122 0.026000458 0.027719430 0.028801175 0.030540487 0.032960829 0.035268575 0.038950183 0.041433743 0.042350826 0.046755459 0.047666250 0.049269404 0.050186995 0.050351847 0.050997284 0.051338242 0.053334066 0.055657690 0.056238239 0.063126573 0.064471667 0.065001275 0.065616133 0.070079065 0.072824408 0.075591979 0.076175764 0.078429128 0.079311492 0.081670538 0.084899270 0.086151023 0.089717790 0.094325252 0.101537258 0.104720290 0.109394016 0.110645164 0.112962922 0.113869805 0.117601534 0.123078379 0.129636326 0.134637041 0.138508898 0.142334137 0.147062607 0.153925706 0.154912111 0.159796522 0.161560455 0.168621474 0.178666958 0.183777612 0.190699753 0.194981225 0.211492166 0.217020691 0.218408836 0.225533759 0.240217772 0.255607381 0.261402151 0.294349669 0.312356669 0.338071435 0.403938318 0.421024164 0.469951983 0.516479822 0.526366990 0.566398572 0.584850677 0.625349792 0.644781853 0.680952643 0.741223030 0.743156746 0.757040744 0.761832494 0.766119465 0.769909834 0.776446369 0.784364941 0.793734185 0.803953139 0.806773020 0.808463659 0.815787941 0.837010950 0.844354132 0.854372800 0.859472967 0.865202143 0.893406610 0.895647241 0.901361367 0.908513349 0.914895729 0.924441784 0.927204598 0.944849741 0.979970307 1.399959075 1.476131174</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="-0.68114886" y3="-2.21713976" z3="3.13573308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.51731589" y3="-1.73011694" z3="2.15537688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6842824" y3="-3.31067674" z3="2.97327561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19053304" y3="-1.97661992" z3="3.77199162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97659681" y3="-1.73988312" z3="3.78732435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13509901" y3="-2.26279493" z3="4.74602778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.83956292" y3="-2.02069809" z3="3.15385664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00899746" y3="-0.23007891" z3="4.03167576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.9629323" y3="0.29663373" z3="3.05620697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.09689815" y3="0.06489604" z3="4.58689612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.23734072" y3="0.23642802" z3="4.82217578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15775157" y3="-0.08757994" z3="4.30318976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.25266937" y3="1.33899689" z3="4.88901037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26990713" y3="-0.36546285" z3="6.23130923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27701802" y3="-0.32558138" z3="8.54918657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0985975" y3="-1.04297681" z3="8.73102874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31149983" y3="0.42220593" z3="9.37233402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93998597" y3="-1.08292224" z3="8.65796121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84343172" y3="-1.52388332" z3="9.67249644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.10106081" y3="-0.36469333" z3="8.55119711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78260798" y3="-2.18410027" z3="7.61183394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83377652" y3="-1.72194301" z3="6.60982832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.65450834" y3="-2.86221317" z3="7.66287356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.51283997" y3="-2.98402056" z3="7.73386865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56681764" y3="-3.45775923" z3="8.73385962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3759325" y3="-2.29211859" z3="7.67898249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65410546" y3="-4.05736204" z3="6.65604602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.6237218" y3="-3.60775002" z3="5.64731078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.60263685" y3="-4.61747775" z3="6.7518741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.17693688" y3="-4.78367787" z3="6.71363759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96644404" y3="-1.38893094" z3="6.42471853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53328926" y3="0.31920782" z3="7.21786955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83210412" y3="1.09614302" z3="6.88581924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3041483" y3="2.33047086" z3="7.19617053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21104936" y3="2.9056792" z3="7.46543736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.61879869" y3="1.46179267" z3="6.59042763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65006925" y3="2.95271585" z3="6.56432293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54439086" y3="1.86473083" z3="8.43678995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30887308" y3="2.73971298" z3="9.0758861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19976044" y3="1.2114872" z3="9.0443587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25009932" y3="1.10198091" z3="8.11110194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45330261" y3="0.30868407" z3="7.36645173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.88267117" y3="0.58843772" z3="9.016001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.15265915" y3="2.02531412" z3="7.59932451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28593396" y3="2.72830911" z3="6.59928508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.40703632" y3="2.315091" z3="8.38555437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6811,-2.2171,3.1357;-.5173,-1.7301,2.1554;-.6843,-3.3107,2.9733;.1905,-1.9766,3.772;-1.9766,-1.7399,3.7873;-2.1351,-2.2628,4.746;-2.8396,-2.0207,3.1539;-2.009,-.2301,4.0317;-1.9629,.2966,3.0562;-1.0969,.0649,4.5869;-3.2373,.2364,4.8222;-4.1578,-.0876,4.3032;-3.2527,1.339,4.889;-3.2699,-.3655,6.2313;-2.277,-.3256,8.5492;-3.0986,-1.043,8.731;-2.3115,.4222,9.3723;-.94,-1.0829,8.658;-.8434,-1.5239,9.6725;-.1011,-.3647,8.5512;-.7826,-2.1841,7.6118;-.8338,-1.7219,6.6098;-1.6545,-2.8622,7.6629;.5128,-2.984,7.7339;.5668,-3.4578,8.7339;1.3759,-2.2921,7.679;.6541,-4.0574,6.656;.6237,-3.6078,5.6473;1.6026,-4.6175,6.7519;-.1769,-4.7837,6.7136;-3.9664,-1.3889,6.4247;-2.5333,.3192,7.2179;-1.8321,1.0961,6.8858;-7.3041,2.3305,7.1962;-8.211,2.9057,7.4654;-7.6188,1.4618,6.5904;-6.6501,2.9527,6.5643;-6.5444,1.8647,8.4368;-6.3089,2.7397,9.0759;-7.1998,1.2115,9.0444;-5.2501,1.102,8.1111;-5.4533,.3087,7.3665;-4.8827,.5884,9.016;-4.1527,2.0253,7.5993;-4.2859,2.7283,6.5993;-3.407,2.3151,8.3856;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724376684718</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">0.001984876219 0.000359936404 0.030752000961 0.008484021816</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">-0.013331907 -0.000173597 -0.000083841 0.000279148 0.000386771 0.000446837 0.000691121 0.001247412 0.001514408 0.002062884 0.002698227 0.003229154 0.003382849 0.003877895 0.004124016 0.004727575 0.007064202 0.007321447 0.009321488 0.010558574 0.010701307 0.012772566 0.015925464 0.017819915 0.017981788 0.019425252 0.024783759 0.026003327 0.027719365 0.028801361 0.030542488 0.032961158 0.035270521 0.038951837 0.041438648 0.042392442 0.046757051 0.047744481 0.049273149 0.050187057 0.050353563 0.050998497 0.051339432 0.053335589 0.055669166 0.056247608 0.063133773 0.064479087 0.065005096 0.065622570 0.070079208 0.072824539 0.075594647 0.076178503 0.078430650 0.079312907 0.081674294 0.084904162 0.086152204 0.089717860 0.094364692 0.101537993 0.104733094 0.109408776 0.110646955 0.112965176 0.113870034 0.117605963 0.123078846 0.129637045 0.134637909 0.138509994 0.142360250 0.147078246 0.153927311 0.154920140 0.159797335 0.161561261 0.168644048 0.178668199 0.183777106 0.190744875 0.194982022 0.211519541 0.217023417 0.218473216 0.225540868 0.240221405 0.255605514 0.261411957 0.294347841 0.312359377 0.338072232 0.403957581 0.421029431 0.469955837 0.516516973 0.526443499 0.566399537 0.584850896 0.625358120 0.644865591 0.680953787 0.741227460 0.743163951 0.757041278 0.761832495 0.766139260 0.769912601 0.776449279 0.784366154 0.793740088 0.803956401 0.806817624 0.808484731 0.815792914 0.837017859 0.844357420 0.854582255 0.859473176 0.865205503 0.893614899 0.895688324 0.901361544 0.908516598 0.914896579 0.924444268 0.927205176 0.944924149 0.979981408 1.400239837 1.476189357</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="-0.68035413" y3="-2.20887525" z3="3.14324424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.51577596" y3="-1.72116862" z3="2.1636537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.67971113" y3="-3.301901" z3="2.98027065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.18930557" y3="-1.96626287" z3="3.78172616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97825423" y3="-1.73484459" z3="3.79189291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13720206" y3="-2.25722971" z3="4.75076271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.83911765" y3="-2.01850533" z3="3.15691929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01465291" y3="-0.22483144" z3="4.03506366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97104272" y3="0.30090012" z3="3.05898004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10279649" y3="0.07326497" z3="4.58892044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24348852" y3="0.23845752" z3="4.82675385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16325097" y3="-0.08948551" z3="4.30952253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26313918" y3="1.34074589" z3="4.89319527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27263257" y3="-0.36230463" z3="6.2364545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2718435" y3="-0.3228588" z3="8.55131254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.09376766" y3="-1.03851357" z3="8.73671594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30218014" y3="0.42563938" z3="9.37379003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93591006" y3="-1.08205652" z3="8.65603365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83701424" y3="-1.52262939" z3="9.670426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09650855" y3="-0.36520972" z3="8.54625517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78400246" y3="-2.1838492" z3="7.60970084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83554626" y3="-1.72176729" z3="6.60773426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.65809551" y3="-2.85897718" z3="7.66272522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50859129" y3="-2.9887649" z3="7.72867959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56274352" y3="-3.46302657" z3="8.72833628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37450257" y3="-2.30045666" z3="7.67205694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64325496" y3="-4.06222347" z3="6.65003446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.61467371" y3="-3.61188041" z3="5.64168983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58877252" y3="-4.62727412" z3="6.7447006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.19137379" y3="-4.78409546" z3="6.70771972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97297166" y3="-1.38281696" z3="6.43349457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53103493" y3="0.32088648" z3="7.22014116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82923439" y3="1.09637447" z3="6.88521292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29843298" y3="2.30997598" z3="7.17867632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.20969397" y3="2.88199164" z3="7.43468536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.60047866" y3="1.43186743" z3="6.57997663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6429591" y3="2.92846195" z3="6.54583136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54332076" y3="1.86592986" z3="8.4305647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31642906" y3="2.75032235" z3="9.05873063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.19766752" y3="1.2158575" z3="9.04356127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.24287612" y3="1.10602403" z3="8.12207708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4396493" y3="0.30314919" z3="7.38762385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.87678851" y3="0.60594026" z3="9.03558671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14673823" y3="2.02816825" z3="7.60457923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28141872" y3="2.72958795" z3="6.60414986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39845835" y3="2.31872017" z3="8.38772557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6804,-2.2089,3.1432;-.5158,-1.7212,2.1637;-.6797,-3.3019,2.9803;.1893,-1.9663,3.7817;-1.9783,-1.7348,3.7919;-2.1372,-2.2572,4.7508;-2.8391,-2.0185,3.1569;-2.0147,-.2248,4.0351;-1.971,.3009,3.059;-1.1028,.0733,4.5889;-3.2435,.2385,4.8268;-4.1633,-.0895,4.3095;-3.2631,1.3407,4.8932;-3.2726,-.3623,6.2365;-2.2718,-.3229,8.5513;-3.0938,-1.0385,8.7367;-2.3022,.4256,9.3738;-.9359,-1.0821,8.656;-.837,-1.5226,9.6704;-.0965,-.3652,8.5463;-.784,-2.1838,7.6097;-.8355,-1.7218,6.6077;-1.6581,-2.859,7.6627;.5086,-2.9888,7.7287;.5627,-3.463,8.7283;1.3745,-2.3005,7.6721;.6433,-4.0622,6.65;.6147,-3.6119,5.6417;1.5888,-4.6273,6.7447;-.1914,-4.7841,6.7077;-3.973,-1.3828,6.4335;-2.531,.3209,7.2201;-1.8292,1.0964,6.8852;-7.2984,2.31,7.1787;-8.2097,2.882,7.4347;-7.6005,1.4319,6.58;-6.643,2.9285,6.5458;-6.5433,1.8659,8.4306;-6.3164,2.7503,9.0587;-7.1977,1.2159,9.0436;-5.2429,1.106,8.1221;-5.4396,.3031,7.3876;-4.8768,.6059,9.0356;-4.1467,2.0282,7.6046;-4.2814,2.7296,6.6041;-3.3985,2.3187,8.3877;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724386840289</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">0.000714496193 0.000149266880 0.027253270711 0.008519570802</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">-0.013331793 -0.000223677 0.000130664 0.000180162 0.000394743 0.000447677 0.000690513 0.001241366 0.001513399 0.002059416 0.002698416 0.003226348 0.003382428 0.003876015 0.004117992 0.004728793 0.007063833 0.007329534 0.009323883 0.010558148 0.010702231 0.012773397 0.015925844 0.017818752 0.017984375 0.019426948 0.024782722 0.026003416 0.027719438 0.028801509 0.030542897 0.032960758 0.035271684 0.038952340 0.041439404 0.042385857 0.046758409 0.047759411 0.049273189 0.050187141 0.050353905 0.050998001 0.051339005 0.053334609 0.055670755 0.056248785 0.063134741 0.064484527 0.064998380 0.065622292 0.070079107 0.072824431 0.075594673 0.076178040 0.078430744 0.079312803 0.081676492 0.084906325 0.086154358 0.089717869 0.094384758 0.101538336 0.104732678 0.109408829 0.110647518 0.112965566 0.113869923 0.117604793 0.123079028 0.129636997 0.134637748 0.138510413 0.142369782 0.147080425 0.153928009 0.154921480 0.159797311 0.161561954 0.168642467 0.178668520 0.183778220 0.190742381 0.194981909 0.211517519 0.217025022 0.218472330 0.225542431 0.240220389 0.255605745 0.261399720 0.294348870 0.312359924 0.338076153 0.403980001 0.421035313 0.469956215 0.516548190 0.526473643 0.566400191 0.584850920 0.625360166 0.644875575 0.680953921 0.741227885 0.743163916 0.757041424 0.761832743 0.766139069 0.769912519 0.776449246 0.784366426 0.793757739 0.803956455 0.806816585 0.808486675 0.815792835 0.837019174 0.844357353 0.854577672 0.859473809 0.865205777 0.893620668 0.895692153 0.901361457 0.908516701 0.914897539 0.924454720 0.927205343 0.944937019 0.979983713 1.400237628 1.476208666</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="-0.67062612" y3="-2.20348255" z3="3.15257725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49959352" y3="-1.71616845" z3="2.17362005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66799524" y3="-3.29703277" z3="2.99117029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19397064" y3="-1.95953342" z3="3.79719678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97350521" y3="-1.73067877" z3="3.79141453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13789502" y3="-2.25323482" z3="4.74939315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82957574" y3="-2.01563274" z3="3.15074854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01380337" y3="-0.22072369" z3="4.03330749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97061586" y3="0.30462844" z3="3.05703305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10329719" y3="0.07981882" z3="4.5879687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24420405" y3="0.24002305" z3="4.82372129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16292731" y3="-0.09140083" z3="4.30711201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.26686376" y3="1.3424018" z3="4.88856857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27150442" y3="-0.35770202" z3="6.23458396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26646177" y3="-0.31201779" z3="8.54770064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08927851" y3="-1.02544599" z3="8.73852364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29220406" y3="0.43914145" z3="9.36799647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.931909" y3="-1.07434103" z3="8.64928217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83139834" y3="-1.51396437" z3="9.66392295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09043699" y3="-0.36002161" z3="8.53634527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78667568" y3="-2.17798556" z3="7.60365173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82992104" y3="-1.71576758" z3="6.60131892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.66774343" y3="-2.8443455" z3="7.65336034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49713123" y3="-2.99580057" z3="7.72807124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54202379" y3="-3.46972394" z3="8.7283488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.37042858" y3="-2.31667328" z3="7.67460559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62432275" y3="-4.0716397" z3="6.65069119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.60491677" y3="-3.62254048" z3="5.64160805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.56272921" y3="-4.64698962" z3="6.74986226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.21862706" y3="-4.78375392" z3="6.70570675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97077942" y3="-1.37774925" z3="6.43506298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52967128" y3="0.32888212" z3="7.21590504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8278683" y3="1.1025331" z3="6.87744367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29983343" y3="2.29221522" z3="7.18162342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21737646" y3="2.85826165" z3="7.43589549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.59715074" y3="1.40664725" z3="6.59006541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65127393" y3="2.91295152" z3="6.54247561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53929134" y3="1.85948788" z3="8.43423775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31801914" y3="2.75028976" z3="9.05686994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18898524" y3="1.20925775" z3="9.05130549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.23517859" y3="1.10575521" z3="8.12800095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4275803" y3="0.29558041" z3="7.39963178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.86536276" y3="0.61461747" z3="9.04428085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14381573" y3="2.02906633" z3="7.60241073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28590467" y3="2.72826858" z3="6.60111396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39433774" y3="2.32497866" z3="8.3821535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6706,-2.2035,3.1526;-.4996,-1.7162,2.1736;-.668,-3.297,2.9912;.194,-1.9595,3.7972;-1.9735,-1.7307,3.7914;-2.1379,-2.2532,4.7494;-2.8296,-2.0156,3.1507;-2.0138,-.2207,4.0333;-1.9706,.3046,3.057;-1.1033,.0798,4.588;-3.2442,.24,4.8237;-4.1629,-.0914,4.3071;-3.2669,1.3424,4.8886;-3.2715,-.3577,6.2346;-2.2665,-.312,8.5477;-3.0893,-1.0254,8.7385;-2.2922,.4391,9.368;-.9319,-1.0743,8.6493;-.8314,-1.514,9.6639;-.0904,-.36,8.5363;-.7867,-2.178,7.6037;-.8299,-1.7158,6.6013;-1.6677,-2.8443,7.6534;.4971,-2.9958,7.7281;.542,-3.4697,8.7283;1.3704,-2.3167,7.6746;.6243,-4.0716,6.6507;.6049,-3.6225,5.6416;1.5627,-4.647,6.7499;-.2186,-4.7838,6.7057;-3.9708,-1.3777,6.4351;-2.5297,.3289,7.2159;-1.8279,1.1025,6.8774;-7.2998,2.2922,7.1816;-8.2174,2.8583,7.4359;-7.5972,1.4066,6.5901;-6.6513,2.913,6.5425;-6.5393,1.8595,8.4342;-6.318,2.7503,9.0569;-7.189,1.2093,9.0513;-5.2352,1.1058,8.128;-5.4276,.2956,7.3996;-4.8654,.6146,9.0443;-4.1438,2.0291,7.6024;-4.2859,2.7283,6.6011;-3.3943,2.325,8.3822;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724391434894</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">0.001090283023 0.000269931291 0.033149872748 0.008510252595</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">-0.013305388 -0.000100292 0.000036840 0.000346546 0.000380635 0.000505419 0.000686807 0.001233862 0.001510679 0.002055840 0.002708295 0.003230379 0.003377510 0.003885182 0.004118201 0.004698026 0.007065886 0.007303864 0.009313509 0.010555944 0.010702026 0.012768879 0.015927484 0.017823404 0.017982429 0.019420787 0.024782425 0.026006142 0.027720568 0.028804032 0.030545075 0.032961290 0.035271091 0.038953967 0.041442125 0.042399452 0.046758500 0.047831243 0.049273671 0.050189467 0.050361373 0.050997340 0.051346330 0.053336202 0.055681977 0.056259403 0.063126508 0.064485886 0.064989952 0.065626393 0.070084205 0.072823545 0.075604508 0.076171616 0.078430698 0.079312067 0.081668242 0.084907328 0.086198110 0.089720115 0.094451421 0.101537160 0.104737000 0.109422331 0.110649831 0.112965938 0.113871504 0.117604144 0.123079128 0.129639419 0.134637858 0.138514214 0.142384713 0.147111307 0.153926373 0.154928346 0.159798309 0.161566482 0.168681782 0.178670051 0.183778225 0.190758531 0.194984523 0.211546025 0.217033001 0.218500174 0.225532578 0.240231067 0.255606799 0.261420654 0.294351170 0.312371375 0.338077861 0.404079905 0.421043890 0.469962839 0.516650527 0.526541293 0.566400780 0.584855105 0.625367022 0.644922870 0.680959971 0.741231694 0.743176469 0.757041977 0.761834732 0.766144762 0.769942870 0.776471392 0.784369191 0.793786622 0.803975167 0.806871699 0.808506259 0.815817414 0.837029265 0.844368793 0.854637488 0.859474931 0.865208208 0.893798330 0.895718932 0.901362081 0.908520400 0.914907107 0.924517118 0.927212471 0.945028631 0.979984388 1.400282602 1.476213493</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="-0.66872887" y3="-2.19802971" z3="3.1566289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.49687144" y3="-1.71031363" z3="2.17826523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.66474561" y3="-3.29117684" z3="2.99365683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19531739" y3="-1.95360022" z3="3.80242577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97293651" y3="-1.72615034" z3="3.79516698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13707313" y3="-2.24690965" z3="4.75402901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82838674" y3="-2.01383925" z3="3.15463093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01547577" y3="-0.21567934" z3="4.03541964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97351732" y3="0.30831056" z3="3.0583637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10513215" y3="0.08730798" z3="4.58885083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24657985" y3="0.24382834" z3="4.82637667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1654258" y3="-0.09010486" z3="4.31103135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.27207181" y3="1.34632773" z3="4.89075385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2712841" y3="-0.35270234" z3="6.23773309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26114362" y3="-0.3055906" z3="8.54893691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08509355" y3="-1.01650216" z3="8.7440127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2815628" y3="0.44667309" z3="9.36833138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92837204" y3="-1.07145307" z3="8.64646512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82673634" y3="-1.5121613" z3="9.66061014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.085383" y3="-0.35935981" z3="8.53209416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.78880012" y3="-2.17480957" z3="7.5999064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82714723" y3="-1.71116147" z3="6.59796021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67480553" y3="-2.83497035" z3="7.64721272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48917567" y3="-3.00226052" z3="7.72564938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52858364" y3="-3.47905623" z3="8.72491628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36784231" y3="-2.32952303" z3="7.67566283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.61064399" y3="-4.07659609" z3="6.64652621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.60041745" y3="-3.62398899" z3="5.63863699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54316968" y3="-4.66247848" z3="6.74898681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.24022073" y3="-4.78045959" z3="6.69560224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97140945" y3="-1.37175905" z3="6.44108871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52759944" y3="0.33455837" z3="7.21733736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82568564" y3="1.10761226" z3="6.8764715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29723683" y3="2.26745424" z3="7.16949043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2179523" y3="2.8299987" z3="7.41322473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58424956" y3="1.37349738" z3="6.58697725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64979742" y3="2.8843897" z3="6.52673819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53754931" y3="1.85921478" z3="8.43125204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32213569" y3="2.75927726" z3="9.04071738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.18426347" y3="1.21389035" z3="9.05709043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22812631" y3="1.10868054" z3="8.13923792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41504645" y3="0.28884309" z3="7.42097403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85811743" y3="0.63102849" z3="9.06286758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1391384" y3="2.03122981" z3="7.60546774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28589179" y3="2.72732673" z3="6.60242452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38742539" y3="2.33164336" z3="8.38168521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6687,-2.198,3.1566;-.4969,-1.7103,2.1783;-.6647,-3.2912,2.9937;.1953,-1.9536,3.8024;-1.9729,-1.7262,3.7952;-2.1371,-2.2469,4.754;-2.8284,-2.0138,3.1546;-2.0155,-.2157,4.0354;-1.9735,.3083,3.0584;-1.1051,.0873,4.5889;-3.2466,.2438,4.8264;-4.1654,-.0901,4.311;-3.2721,1.3463,4.8908;-3.2713,-.3527,6.2377;-2.2611,-.3056,8.5489;-3.0851,-1.0165,8.744;-2.2816,.4467,9.3683;-.9284,-1.0715,8.6465;-.8267,-1.5122,9.6606;-.0854,-.3594,8.5321;-.7888,-2.1748,7.5999;-.8271,-1.7112,6.598;-1.6748,-2.835,7.6472;.4892,-3.0023,7.7256;.5286,-3.4791,8.7249;1.3678,-2.3295,7.6757;.6106,-4.0766,6.6465;.6004,-3.624,5.6386;1.5432,-4.6625,6.749;-.2402,-4.7805,6.6956;-3.9714,-1.3718,6.4411;-2.5276,.3346,7.2173;-1.8257,1.1076,6.8765;-7.2972,2.2675,7.1695;-8.218,2.83,7.4132;-7.5842,1.3735,6.587;-6.6498,2.8844,6.5267;-6.5375,1.8592,8.4313;-6.3221,2.7593,9.0407;-7.1843,1.2139,9.0571;-5.2281,1.1087,8.1392;-5.415,.2888,7.421;-4.8581,.631,9.0629;-4.1391,2.0312,7.6055;-4.2859,2.7273,6.6024;-3.3874,2.3316,8.3817;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724396248503</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">0.000635690623 0.000179563682 0.033723137343 0.008505747546</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">-0.013093252 -0.000298705 -0.000005717 0.000341502 0.000440693 0.000539624 0.000672747 0.001232194 0.001530626 0.002094942 0.002701186 0.003278577 0.003366191 0.003905477 0.004123732 0.004589878 0.007078460 0.007297163 0.009311839 0.010555096 0.010715478 0.012770568 0.015932362 0.017836802 0.017987047 0.019427570 0.024778944 0.026005864 0.027722168 0.028814895 0.030551332 0.032962083 0.035272184 0.038954083 0.041446709 0.042433967 0.046759239 0.047919266 0.049276028 0.050191592 0.050360514 0.051003702 0.051358687 0.053335762 0.055734315 0.056268838 0.063126459 0.064523592 0.064988913 0.065646449 0.070077683 0.072824620 0.075638810 0.076174531 0.078431543 0.079312446 0.081668200 0.084906876 0.086185141 0.089730802 0.094662642 0.101538438 0.104753536 0.109481791 0.110667626 0.112967576 0.113876791 0.117620727 0.123080630 0.129644251 0.134638293 0.138526313 0.142406236 0.147130107 0.153932286 0.154952197 0.159794530 0.161563489 0.168815109 0.178664690 0.183778501 0.190906838 0.194985429 0.211581977 0.217036280 0.218535536 0.225539444 0.240223698 0.255615295 0.261398502 0.294368095 0.312372426 0.338077756 0.404108964 0.421099102 0.469966287 0.516823935 0.526804619 0.566401324 0.584856614 0.625375118 0.645209955 0.680992286 0.741248013 0.743246937 0.757045247 0.761835256 0.766158338 0.769954379 0.776471285 0.784379731 0.793797065 0.803987438 0.806878646 0.808534497 0.815822332 0.837049056 0.844369155 0.854917801 0.859475719 0.865212823 0.894455751 0.895826194 0.901366787 0.908523761 0.914908444 0.924536169 0.927233539 0.945602495 0.979992353 1.400537357 1.476215046</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="-0.66211702" y3="-2.18404055" z3="3.16060922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48615548" y3="-1.69150419" z3="2.18507964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65304626" y3="-3.27657027" z3="2.99455598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1962435" y3="-1.93925244" z3="3.81274053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97137908" y3="-1.71935739" z3="3.79198654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13929803" y3="-2.24574306" z3="4.74743507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82215222" y3="-2.00624094" z3="3.14500638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01973544" y3="-0.20970173" z3="4.03775734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97957065" y3="0.31854994" z3="3.06285517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11041799" y3="0.09427461" z3="4.59296667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25264295" y3="0.2414546" z3="4.82977851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16905814" y3="-0.09859642" z3="4.3154428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28545633" y3="1.34342284" z3="4.89464385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27343884" y3="-0.35434982" z3="6.24150153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25825269" y3="-0.30451276" z3="8.55062921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0832089" y3="-1.01320035" z3="8.7495117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27504574" y3="0.44968046" z3="9.36814611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.926751" y3="-1.07303783" z3="8.64630906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82153132" y3="-1.50906934" z3="9.66208171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08267327" y3="-0.36319761" z3="8.52465797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79426417" y3="-2.1817134" z3="7.60432801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84503624" y3="-1.72363731" z3="6.60037419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67703444" y3="-2.84511497" z3="7.66462443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.488245" y3="-3.00298714" z3="7.7198716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54322497" y3="-3.47100151" z3="8.72266175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36327156" y3="-2.32704426" z3="7.65223452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59950632" y3="-4.08557677" z3="6.64735999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56669431" y3="-3.64262524" z3="5.63563188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5388737" y3="-4.66025145" z3="6.73752557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.24271767" y3="-4.79689533" z3="6.71805533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9750565" y3="-1.37178255" z3="6.44840018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52650795" y3="0.33371252" z3="7.2183925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82377056" y3="1.10430115" z3="6.87482571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29432362" y3="2.2560997" z3="7.16110838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21541965" y3="2.82265147" z3="7.39771001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58303859" y3="1.35304974" z3="6.59192566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64710605" y3="2.86353933" z3="6.50857447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53384279" y3="1.86267317" z3="8.42663577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3212263" y3="2.77117113" z3="9.02587848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17971371" y3="1.22294548" z3="9.05935801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22285795" y3="1.11160081" z3="8.14248954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40759926" y3="0.28673655" z3="7.42976572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85384116" y3="0.64111295" z3="9.07048946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13319696" y3="2.03142044" z3="7.60500691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28061008" y3="2.72606033" z3="6.60117266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38093319" y3="2.33300362" z3="8.37979253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6621,-2.184,3.1606;-.4862,-1.6915,2.1851;-.653,-3.2766,2.9946;.1962,-1.9393,3.8127;-1.9714,-1.7194,3.792;-2.1393,-2.2457,4.7474;-2.8222,-2.0062,3.145;-2.0197,-.2097,4.0378;-1.9796,.3185,3.0629;-1.1104,.0943,4.593;-3.2526,.2415,4.8298;-4.1691,-.0986,4.3154;-3.2855,1.3434,4.8946;-3.2734,-.3543,6.2415;-2.2583,-.3045,8.5506;-3.0832,-1.0132,8.7495;-2.275,.4497,9.3681;-.9268,-1.073,8.6463;-.8215,-1.5091,9.6621;-.0827,-.3632,8.5247;-.7943,-2.1817,7.6043;-.845,-1.7236,6.6004;-1.677,-2.8451,7.6646;.4882,-3.003,7.7199;.5432,-3.471,8.7227;1.3633,-2.327,7.6522;.5995,-4.0856,6.6474;.5667,-3.6426,5.6356;1.5389,-4.6603,6.7375;-.2427,-4.7969,6.7181;-3.9751,-1.3718,6.4484;-2.5265,.3337,7.2184;-1.8238,1.1043,6.8748;-7.2943,2.2561,7.1611;-8.2154,2.8227,7.3977;-7.583,1.353,6.5919;-6.6471,2.8635,6.5086;-6.5338,1.8627,8.4266;-6.3212,2.7712,9.0259;-7.1797,1.2229,9.0594;-5.2229,1.1116,8.1425;-5.4076,.2867,7.4298;-4.8538,.6411,9.0705;-4.1332,2.0314,7.605;-4.2806,2.7261,6.6012;-3.3809,2.333,8.3798;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724397035343</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">0.000875333458 0.000246006383 0.028805511619 0.008508343972</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">-0.013090115 -0.000041007 0.000079555 0.000353304 0.000443823 0.000540903 0.000674130 0.001236516 0.001533130 0.002107720 0.002714626 0.003292856 0.003381285 0.003911065 0.004134313 0.004589389 0.007083663 0.007313584 0.009315002 0.010555036 0.010719906 0.012770649 0.015934989 0.017845913 0.017992000 0.019432829 0.024779060 0.026007594 0.027722223 0.028818621 0.030552290 0.032961991 0.035272173 0.038957205 0.041446460 0.042434381 0.046759714 0.047922167 0.049276586 0.050194935 0.050363847 0.051006185 0.051365020 0.053335877 0.055734227 0.056271268 0.063131924 0.064526002 0.064983447 0.065656743 0.070082955 0.072825988 0.075647769 0.076173904 0.078439072 0.079314450 0.081670393 0.084906952 0.086216154 0.089731858 0.094666040 0.101538333 0.104757101 0.109482345 0.110668897 0.112968771 0.113879592 0.117623935 0.123080913 0.129646704 0.134638251 0.138539272 0.142431959 0.147134913 0.153936676 0.154953968 0.159795903 0.161575632 0.168847820 0.178666030 0.183779004 0.190905956 0.194985954 0.211583036 0.217036886 0.218536257 0.225545390 0.240232461 0.255611638 0.261415185 0.294372171 0.312379891 0.338080441 0.404199183 0.421101749 0.469966100 0.516847557 0.526813260 0.566401558 0.584861456 0.625387671 0.645217549 0.681046462 0.741247964 0.743247004 0.757046419 0.761835145 0.766167847 0.769989507 0.776472943 0.784414855 0.793883790 0.803999728 0.806930959 0.808552496 0.815833484 0.837117554 0.844374406 0.854927776 0.859475963 0.865232610 0.894537073 0.895830024 0.901373998 0.908535975 0.914912061 0.924573162 0.927254533 0.945608074 0.979993976 1.400597621 1.476215378</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="-0.65582992" y3="-2.17812819" z3="3.16877578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47698791" y3="-1.68513176" z3="2.19430662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64564947" y3="-3.27083392" z3="3.00148418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20091836" y3="-1.93276544" z3="3.82395858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96806412" y3="-1.71494714" z3="3.79631885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13721861" y3="-2.2392379" z3="4.75249983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81599514" y3="-2.00595829" z3="3.14755673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02147034" y3="-0.20551859" z3="4.03917377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98295114" y3="0.32056954" z3="3.06314761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11390211" y3="0.10311932" z3="4.59367062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25587958" y3="0.24305443" z3="4.83044694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17220886" y3="-0.1002327" z3="4.3168369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29158561" y3="1.3454575" z3="4.89391199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27404087" y3="-0.3500498" z3="6.24319599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25217465" y3="-0.29666426" z3="8.54964262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07758709" y3="-1.00313765" z3="8.75359738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26352295" y3="0.45911242" z3="9.36580975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92224565" y3="-1.06804359" z3="8.64067827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81497428" y3="-1.50417224" z3="9.65609586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07691954" y3="-0.36048893" z3="8.51642026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79603911" y3="-2.17693132" z3="7.59823402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83996703" y3="-1.71775064" z3="6.59470088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68467569" y3="-2.83241692" z3="7.65545315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4786135" y3="-3.00991886" z3="7.71684419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52515331" y3="-3.4801814" z3="8.7186439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3598417" y3="-2.34206315" z3="7.65368792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58382641" y3="-4.09202165" z3="6.64353343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56304541" y3="-3.6465704" z3="5.63302894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51527848" y3="-4.6803638" z3="6.7381979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26856345" y3="-4.79244631" z3="6.70790866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97536421" y3="-1.36655142" z3="6.45406558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52521916" y3="0.33983137" z3="7.21749377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82287102" y3="1.10945494" z3="6.87036393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2917744" y3="2.23441152" z3="7.15371668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21744859" y3="2.79651322" z3="7.38224981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.57217194" y3="1.32424423" z3="6.59263873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6472354" y3="2.84046838" z3="6.49745255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53173902" y3="1.86073281" z3="8.42625042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3252962" y3="2.77698464" z3="9.01561791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17522577" y3="1.22501433" z3="9.06479886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21637946" y3="1.11382339" z3="8.15330087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39503991" y3="0.27899705" z3="7.44914556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.8471375" y3="0.65508846" z3="9.08678741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13022146" y3="2.03265754" z3="7.60710749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2840862" y3="2.7243832" z3="6.60150696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37498259" y3="2.33906421" z3="8.37763017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6558,-2.1781,3.1688;-.477,-1.6851,2.1943;-.6456,-3.2708,3.0015;.2009,-1.9328,3.824;-1.9681,-1.7149,3.7963;-2.1372,-2.2392,4.7525;-2.816,-2.006,3.1476;-2.0215,-.2055,4.0392;-1.983,.3206,3.0631;-1.1139,.1031,4.5937;-3.2559,.2431,4.8304;-4.1722,-.1002,4.3168;-3.2916,1.3455,4.8939;-3.274,-.35,6.2432;-2.2522,-.2967,8.5496;-3.0776,-1.0031,8.7536;-2.2635,.4591,9.3658;-.9222,-1.068,8.6407;-.815,-1.5042,9.6561;-.0769,-.3605,8.5164;-.796,-2.1769,7.5982;-.84,-1.7178,6.5947;-1.6847,-2.8324,7.6555;.4786,-3.0099,7.7168;.5252,-3.4802,8.7186;1.3598,-2.3421,7.6537;.5838,-4.092,6.6435;.563,-3.6466,5.633;1.5153,-4.6804,6.7382;-.2686,-4.7924,6.7079;-3.9754,-1.3666,6.4541;-2.5252,.3398,7.2175;-1.8229,1.1095,6.8704;-7.2918,2.2344,7.1537;-8.2174,2.7965,7.3822;-7.5722,1.3242,6.5926;-6.6472,2.8405,6.4975;-6.5317,1.8607,8.4263;-6.3253,2.777,9.0156;-7.1752,1.225,9.0648;-5.2164,1.1138,8.1533;-5.395,.279,7.4491;-4.8471,.6551,9.0868;-4.1302,2.0327,7.6071;-4.2841,2.7244,6.6015;-3.375,2.3391,8.3776;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724399532284</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">0.000763111745 0.000172578401 0.026023109948 0.008485267558</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">-0.012724793 -0.000314253 0.000046419 0.000204740 0.000475471 0.000557993 0.000688143 0.001226249 0.001521960 0.002095356 0.002703387 0.003288988 0.003434353 0.003902937 0.004138416 0.004568062 0.007084006 0.007315735 0.009309433 0.010555196 0.010714019 0.012771778 0.015935978 0.017844785 0.017988490 0.019440221 0.024778398 0.026003290 0.027723176 0.028825497 0.030541470 0.032961038 0.035272385 0.038957513 0.041437835 0.042427335 0.046757980 0.047918123 0.049278123 0.050195351 0.050363446 0.051016813 0.051365747 0.053337411 0.055727683 0.056283321 0.063125036 0.064510097 0.064988611 0.065659607 0.070083312 0.072827513 0.075658592 0.076210800 0.078444393 0.079316178 0.081669275 0.084913130 0.086220289 0.089731009 0.094665973 0.101538214 0.104756964 0.109513990 0.110678499 0.112967992 0.113880947 0.117609850 0.123083094 0.129647115 0.134639287 0.138546494 0.142504810 0.147136932 0.153939072 0.154959681 0.159793709 0.161567711 0.168894353 0.178664137 0.183783612 0.191000116 0.194986423 0.211601348 0.217037934 0.218536573 0.225549326 0.240233276 0.255607068 0.261399775 0.294378687 0.312381690 0.338080499 0.404193926 0.421125126 0.469972148 0.516875914 0.526876454 0.566402497 0.584862820 0.625391292 0.645188476 0.681071309 0.741258773 0.743294997 0.757047245 0.761835881 0.766172339 0.769993144 0.776477088 0.784435599 0.793883540 0.804000642 0.806958376 0.808555183 0.815833493 0.837141273 0.844374740 0.855051188 0.859476664 0.865236496 0.894683690 0.895876334 0.901382336 0.908542265 0.914919308 0.924601356 0.927261582 0.945716798 0.979993474 1.400633867 1.476216727</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="-0.64855065" y3="-2.17289547" z3="3.16429478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46244246" y3="-1.67821255" z3="2.19181924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63911351" y3="-3.26449224" z3="2.99422324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20367974" y3="-1.93046074" z3="3.82527112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96316419" y3="-1.70859925" z3="3.78571049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14018668" y3="-2.23686825" z3="4.73829492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80831441" y3="-1.99331653" z3="3.12986995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01306639" y3="-0.19980834" z3="4.03630155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96899361" y3="0.33164146" z3="3.06341129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10644126" y3="0.10309365" z3="4.59652542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24994887" y3="0.24713345" z3="4.82467161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16384274" y3="-0.09720009" z3="4.30838342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2881322" y3="1.34886794" z3="4.88991184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27085251" y3="-0.34678908" z3="6.23685469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2545744" y3="-0.29009665" z3="8.54625377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.080566" y3="-0.99567738" z3="8.75187193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26476427" y3="0.46658481" z3="9.36147559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92528973" y3="-1.06276464" z3="8.63728999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81537518" y3="-1.49309596" z3="9.65504078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07933743" y3="-0.35694648" z3="8.50606085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80385374" y3="-2.17857627" z3="7.60165589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.85466229" y3="-1.7265872" z3="6.59493359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.69113115" y3="-2.83526376" z3="7.6691614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47288566" y3="-3.00893942" z3="7.71825948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52884449" y3="-3.46855723" z3="8.72495307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35322415" y3="-2.34073222" z3="7.64020875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.56973172" y3="-4.10234357" z3="6.65530486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.54048694" y3="-3.66744396" z3="5.63985837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50244303" y3="-4.68835305" z3="6.74899875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.28145191" y3="-4.80303067" z3="6.73393177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96952897" y3="-1.36499078" z3="6.44606541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5280315" y3="0.34682944" z3="7.21413439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82337316" y3="1.1145231" z3="6.86734449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29569607" y3="2.22223055" z3="7.16488487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21883309" y3="2.78703525" z3="7.39659157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58167239" y3="1.30683802" z3="6.61406136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65526182" y3="2.82143562" z3="6.49858818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5252344" y3="1.8577028" z3="8.43282565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31397311" y3="2.77788517" z3="9.01340283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16309822" y3="1.22574207" z3="9.08196845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21160699" y3="1.10951125" z3="8.15451048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39553216" y3="0.27399173" z3="7.45477602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.8368235" y3="0.65555555" z3="9.08917728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1280268" y3="2.02714614" z3="7.59900949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28905875" y3="2.71529004" z3="6.59142907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37545801" y3="2.34345994" z3="8.36831631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6486,-2.1729,3.1643;-.4624,-1.6782,2.1918;-.6391,-3.2645,2.9942;.2037,-1.9305,3.8253;-1.9632,-1.7086,3.7857;-2.1402,-2.2369,4.7383;-2.8083,-1.9933,3.1299;-2.0131,-.1998,4.0363;-1.969,.3316,3.0634;-1.1064,.1031,4.5965;-3.2499,.2471,4.8247;-4.1638,-.0972,4.3084;-3.2881,1.3489,4.8899;-3.2709,-.3468,6.2369;-2.2546,-.2901,8.5463;-3.0806,-.9957,8.7519;-2.2648,.4666,9.3615;-.9253,-1.0628,8.6373;-.8154,-1.4931,9.655;-.0793,-.3569,8.5061;-.8039,-2.1786,7.6017;-.8547,-1.7266,6.5949;-1.6911,-2.8353,7.6692;.4729,-3.0089,7.7183;.5288,-3.4686,8.725;1.3532,-2.3407,7.6402;.5697,-4.1023,6.6553;.5405,-3.6674,5.6399;1.5024,-4.6884,6.749;-.2815,-4.803,6.7339;-3.9695,-1.365,6.4461;-2.528,.3468,7.2141;-1.8234,1.1145,6.8673;-7.2957,2.2222,7.1649;-8.2188,2.787,7.3966;-7.5817,1.3068,6.6141;-6.6553,2.8214,6.4986;-6.5252,1.8577,8.4328;-6.314,2.7779,9.0134;-7.1631,1.2257,9.082;-5.2116,1.1095,8.1545;-5.3955,.274,7.4548;-4.8368,.6556,9.0892;-4.128,2.0271,7.599;-4.2891,2.7153,6.5914;-3.3755,2.3435,8.3683;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724395236623</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">0.001184014881 0.000285926270 0.026803574896 0.008496462180</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">-0.012734112 -0.000001082 0.000051591 0.000222120 0.000483028 0.000564137 0.000709593 0.001227466 0.001523481 0.002096021 0.002702326 0.003296405 0.003475188 0.003911422 0.004140173 0.004571783 0.007084131 0.007316994 0.009311233 0.010555251 0.010713595 0.012771815 0.015936730 0.017844584 0.017988599 0.019448577 0.024779275 0.026003062 0.027724100 0.028837868 0.030542508 0.032960915 0.035273188 0.038958206 0.041438192 0.042431265 0.046757834 0.047920893 0.049277991 0.050195300 0.050363765 0.051015779 0.051365797 0.053344592 0.055731661 0.056287968 0.063124596 0.064509861 0.064989429 0.065660919 0.070084928 0.072827126 0.075656524 0.076212002 0.078443637 0.079317397 0.081675031 0.084919019 0.086219684 0.089732554 0.094673548 0.101538442 0.104757467 0.109522666 0.110681665 0.112968171 0.113882124 0.117608955 0.123084521 0.129647278 0.134639624 0.138547638 0.142529200 0.147136398 0.153938952 0.154962465 0.159793914 0.161577746 0.168923104 0.178664176 0.183790959 0.191024657 0.194987507 0.211626738 0.217035036 0.218536332 0.225553957 0.240256310 0.255615408 0.261396293 0.294380599 0.312382003 0.338080793 0.404196829 0.421125956 0.469995240 0.516875704 0.526897406 0.566409325 0.584863520 0.625394168 0.645232347 0.681088259 0.741261497 0.743317414 0.757047730 0.761836011 0.766172418 0.769993386 0.776478915 0.784472891 0.793900933 0.804009828 0.807054695 0.808554960 0.815833922 0.837162644 0.844374431 0.855109556 0.859479095 0.865237515 0.894808253 0.895963789 0.901407769 0.908552791 0.914926240 0.924634042 0.927261421 0.945797919 0.979997745 1.400632405 1.476219041</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="-0.65699508" y3="-2.17888305" z3="3.16507215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4800184" y3="-1.68723717" z3="2.18951079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64583692" y3="-3.27141238" z3="2.99944143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20003489" y3="-1.93173104" z3="3.81846257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9682262" y3="-1.71568074" z3="3.79426465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.1365869" y3="-2.24051626" z3="4.75027889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81728058" y3="-2.00550023" z3="3.14623641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0200407" y3="-0.20608679" z3="4.03830082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98086062" y3="0.32080678" z3="3.06274154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11175291" y3="0.10083886" z3="4.59318226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25412662" y3="0.24310921" z3="4.82975447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17010312" y3="-0.10032883" z3="4.31629319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29000222" y3="1.34518293" z3="4.89314819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27246912" y3="-0.34998498" z3="6.24251059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25234372" y3="-0.29554692" z3="8.54962736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07795231" y3="-1.0019283" z3="8.75355445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26409823" y3="0.46050209" z3="9.36546868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92256509" y3="-1.06722152" z3="8.64159075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81634748" y3="-1.50384734" z3="9.65696545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07683918" y3="-0.35983101" z3="8.5183224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79584348" y3="-2.17587103" z3="7.59897462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83761222" y3="-1.71622576" z3="6.59541578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68540018" y3="-2.83041851" z3="7.65447886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47772387" y3="-3.01039399" z3="7.71951988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5218902" y3="-3.48165734" z3="8.72113956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36009029" y3="-2.34352169" z3="7.65869404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58379558" y3="-4.09151799" z3="6.64534894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56545881" y3="-3.64512462" z3="5.63496116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51455157" y3="-4.68010019" z3="6.74171026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26904059" y3="-4.79134725" z3="6.70712819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97325005" y3="-1.36701469" z3="6.45290165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52480187" y3="0.34060635" z3="7.21717936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82254652" y3="1.11040751" z3="6.87038903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29248142" y3="2.23522511" z3="7.15648617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21775135" y3="2.79715644" z3="7.38642577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.57351563" y3="1.32585865" z3="6.5946259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64797436" y3="2.84160619" z3="6.50059742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53174559" y3="1.85937172" z3="8.42707957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32443805" y3="2.77455265" z3="9.01715923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17484438" y3="1.22276034" z3="9.06544725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21665039" y3="1.1127828" z3="8.15203446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39655639" y3="0.27945567" z3="7.44751146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.846595" y3="0.65333927" z3="9.08486383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13080763" y3="2.0324146" z3="7.60593167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28485783" y3="2.72399302" z3="6.60044268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37635569" y3="2.33941566" z3="8.37671449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.657,-2.1789,3.1651;-.48,-1.6872,2.1895;-.6458,-3.2714,2.9994;.2,-1.9317,3.8185;-1.9682,-1.7157,3.7943;-2.1366,-2.2405,4.7503;-2.8173,-2.0055,3.1462;-2.02,-.2061,4.0383;-1.9809,.3208,3.0627;-1.1118,.1008,4.5932;-3.2541,.2431,4.8298;-4.1701,-.1003,4.3163;-3.29,1.3452,4.8931;-3.2725,-.35,6.2425;-2.2523,-.2955,8.5496;-3.078,-1.0019,8.7536;-2.2641,.4605,9.3655;-.9226,-1.0672,8.6416;-.8163,-1.5038,9.657;-.0768,-.3598,8.5183;-.7958,-2.1759,7.599;-.8376,-1.7162,6.5954;-1.6854,-2.8304,7.6545;.4777,-3.0104,7.7195;.5219,-3.4817,8.7211;1.3601,-2.3435,7.6587;.5838,-4.0915,6.6453;.5655,-3.6451,5.635;1.5146,-4.6801,6.7417;-.269,-4.7913,6.7071;-3.9733,-1.367,6.4529;-2.5248,.3406,7.2172;-1.8225,1.1104,6.8704;-7.2925,2.2352,7.1565;-8.2178,2.7972,7.3864;-7.5735,1.3259,6.5946;-6.648,2.8416,6.5006;-6.5317,1.8594,8.4271;-6.3244,2.7746,9.0172;-7.1748,1.2228,9.0654;-5.2167,1.1128,8.152;-5.3966,.2795,7.4475;-4.8466,.6533,9.0849;-4.1308,2.0324,7.6059;-4.2849,2.724,6.6004;-3.3764,2.3394,8.3767;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724400807261</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">0.000318701427 0.000062189451 0.030838824736 0.008594186198</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">-0.012518960 -0.000422878 0.000059548 0.000144618 0.000418783 0.000532056 0.000690144 0.001214535 0.001523498 0.002103789 0.002728328 0.003317860 0.003549755 0.003914910 0.004175164 0.004584117 0.007083040 0.007319047 0.009388773 0.010561953 0.010714055 0.012770059 0.015955010 0.017858336 0.017990410 0.019527582 0.024783753 0.026002619 0.027728665 0.028916797 0.030546169 0.032965637 0.035274432 0.038962947 0.041440120 0.042451040 0.046757976 0.047931392 0.049278931 0.050196325 0.050365358 0.051047269 0.051361027 0.053381576 0.055751099 0.056333352 0.063125321 0.064545639 0.065040685 0.065671677 0.070088236 0.072840337 0.075667513 0.076229827 0.078441228 0.079326165 0.081688729 0.084946428 0.086229168 0.089738494 0.094721669 0.101539360 0.104758770 0.109553920 0.110691798 0.112968526 0.113886705 0.117618060 0.123090384 0.129648972 0.134641948 0.138549072 0.142607422 0.147192571 0.153938624 0.154971713 0.159799363 0.161626978 0.169043548 0.178671301 0.183827322 0.191076578 0.194999798 0.211679765 0.217080816 0.218559121 0.225544165 0.240307348 0.255640270 0.261423856 0.294390725 0.312397878 0.338079829 0.404224480 0.421151230 0.470047962 0.516949728 0.526977074 0.566428301 0.584869781 0.625412815 0.645333371 0.681193200 0.741271222 0.743363149 0.757049786 0.761841091 0.766175269 0.770001359 0.776484566 0.784593697 0.794156683 0.804020939 0.807262704 0.808575116 0.815836905 0.837257478 0.844374946 0.855201956 0.859481765 0.865255055 0.895046142 0.896173433 0.901455658 0.908576908 0.914941843 0.924685169 0.927264816 0.945999322 0.980005130 1.400637529 1.476220727</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="-0.65688236" y3="-2.18274703" z3="3.14800992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48415068" y3="-1.6875002" z3="2.17371123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65254535" y3="-3.27580714" z3="2.97745647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20684482" y3="-1.94291135" z3="3.79773425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96364083" y3="-1.71737707" z3="3.78559279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12786902" y3="-2.24345077" z3="4.74166091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81615824" y3="-2.00522065" z3="3.14166348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01299936" y3="-0.20873916" z3="4.03179229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97264768" y3="0.31908204" z3="3.05676441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10534214" y3="0.0968091" z3="4.58726248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2467968" y3="0.24218964" z3="4.82295714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16404094" y3="-0.09779852" z3="4.30803172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.27906576" y3="1.34496914" z3="4.88724524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26772755" y3="-0.35166338" z3="6.23524875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25713163" y3="-0.29254241" z3="8.54650135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08213364" y3="-0.99991219" z3="8.74852345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27196467" y3="0.46389395" z3="9.36190174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92712455" y3="-1.06278572" z3="8.64287343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82411644" y3="-1.49864075" z3="9.65887881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08164339" y3="-0.35490747" z3="8.52222142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79596884" y3="-2.17207135" z3="7.601517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82960474" y3="-1.71318215" z3="6.59718286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68744421" y3="-2.82424729" z3="7.6510278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4744347" y3="-3.0095256" z3="7.73227709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50829579" y3="-3.48160626" z3="8.73405307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3587817" y3="-2.34488157" z3="7.67984923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58664314" y3="-4.09026492" z3="6.65838385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5816252" y3="-3.6430031" z3="5.64796902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51311825" y3="-4.68485291" z3="6.76424181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.27136215" y3="-4.78531652" z3="6.71080842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96287885" y3="-1.37274232" z3="6.44254681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52748755" y3="0.34328222" z3="7.21342243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82529505" y3="1.11402681" z3="6.868344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29898686" y3="2.2438376" z3="7.1752799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.22008874" y3="2.8068492" z3="7.41726459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58728145" y3="1.3402902" z3="6.60814173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.657512" y3="2.85377388" z3="6.51946364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52900826" y3="1.855331" z3="8.43730178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31489058" y3="2.76430709" z3="9.03405692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16911549" y3="1.21485114" z3="9.07495063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2182159" y3="1.10721785" z3="8.14602794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40486496" y3="0.27982553" z3="7.4362789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84256919" y3="0.64035242" z3="9.07278856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13409957" y3="2.02705416" z3="7.59787156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29114541" y3="2.71699433" z3="6.59123111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38191159" y3="2.3392167" z3="8.36957632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6569,-2.1827,3.148;-.4842,-1.6875,2.1737;-.6525,-3.2758,2.9775;.2068,-1.9429,3.7977;-1.9636,-1.7174,3.7856;-2.1279,-2.2435,4.7417;-2.8162,-2.0052,3.1417;-2.013,-.2087,4.0318;-1.9726,.3191,3.0568;-1.1053,.0968,4.5873;-3.2468,.2422,4.823;-4.164,-.0978,4.308;-3.2791,1.345,4.8872;-3.2677,-.3517,6.2352;-2.2571,-.2925,8.5465;-3.0821,-.9999,8.7485;-2.272,.4639,9.3619;-.9271,-1.0628,8.6429;-.8241,-1.4986,9.6589;-.0816,-.3549,8.5222;-.796,-2.1721,7.6015;-.8296,-1.7132,6.5972;-1.6874,-2.8242,7.651;.4744,-3.0095,7.7323;.5083,-3.4816,8.7341;1.3588,-2.3449,7.6798;.5866,-4.0903,6.6584;.5816,-3.643,5.648;1.5131,-4.6849,6.7642;-.2714,-4.7853,6.7108;-3.9629,-1.3727,6.4425;-2.5275,.3433,7.2134;-1.8253,1.114,6.8683;-7.299,2.2438,7.1753;-8.2201,2.8068,7.4173;-7.5873,1.3403,6.6081;-6.6575,2.8538,6.5195;-6.529,1.8553,8.4373;-6.3149,2.7643,9.0341;-7.1691,1.2149,9.075;-5.2182,1.1072,8.146;-5.4049,.2798,7.4363;-4.8426,.6404,9.0728;-4.1341,2.0271,7.5979;-4.2911,2.717,6.5912;-3.3819,2.3392,8.3696;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724393330385</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">0.001390138254 0.000319696550 0.031427147068 0.008564133882</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">-0.012523245 -0.000033798 0.000083490 0.000165929 0.000419840 0.000546805 0.000690085 0.001235984 0.001523126 0.002107937 0.002726759 0.003328653 0.003577766 0.003917025 0.004177560 0.004584592 0.007082402 0.007320001 0.009426613 0.010567283 0.010715534 0.012774393 0.015963463 0.017866113 0.017990528 0.019556513 0.024784427 0.026002592 0.027730598 0.028944561 0.030560603 0.032966112 0.035274920 0.038965613 0.041440274 0.042453122 0.046758273 0.047931964 0.049280260 0.050196293 0.050366163 0.051050231 0.051362465 0.053391298 0.055752865 0.056354220 0.063125202 0.064546742 0.065051993 0.065675492 0.070088608 0.072842034 0.075669226 0.076231089 0.078443363 0.079326329 0.081695388 0.084949721 0.086230515 0.089744743 0.094721219 0.101539442 0.104759432 0.109554386 0.110691975 0.112971021 0.113888645 0.117619143 0.123093013 0.129649165 0.134642195 0.138549165 0.142612339 0.147197116 0.153944323 0.154975605 0.159799118 0.161653473 0.169053545 0.178673568 0.183859952 0.191086201 0.195008218 0.211680984 0.217089136 0.218560149 0.225547226 0.240309511 0.255641331 0.261427890 0.294405883 0.312416323 0.338083568 0.404236095 0.421192383 0.470077359 0.516987305 0.527078574 0.566448322 0.584879693 0.625433958 0.645345514 0.681270705 0.741274140 0.743363645 0.757050403 0.761842541 0.766176400 0.770012426 0.776484347 0.784714903 0.794206077 0.804021131 0.807308283 0.808637757 0.815837459 0.837410577 0.844376421 0.855224008 0.859481730 0.865257818 0.895056171 0.896179014 0.901456010 0.908590708 0.914943854 0.924725510 0.927264764 0.946016476 0.980008389 1.400658444 1.476221362</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="-0.66010178" y3="-2.19074827" z3="3.14836899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48935671" y3="-1.70359438" z3="2.16915446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65192719" y3="-3.28334129" z3="2.98725991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20162972" y3="-1.94218672" z3="3.79344143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96515941" y3="-1.72232626" z3="3.78653874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12959374" y3="-2.24609472" z3="4.74388795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81993218" y3="-2.00872375" z3="3.14468156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00930357" y3="-0.21224948" z3="4.03060225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.96570956" y3="0.31479731" z3="3.05517747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10000758" y3="0.08964105" z3="4.58689093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24275078" y3="0.24341288" z3="4.81968014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1588174" y3="-0.09354703" z3="4.30269075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.27255818" y3="1.34522061" z3="4.88462367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26821329" y3="-0.35317738" z3="6.23085874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26378932" y3="-0.30063929" z3="8.54458667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08745409" y3="-1.01155948" z3="8.74006992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28480353" y3="0.45245632" z3="9.36302496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93145101" y3="-1.06665148" z3="8.64394536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82950569" y3="-1.50297017" z3="9.65988621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08793855" y3="-0.35581975" z3="8.52601385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79366661" y3="-2.1750231" z3="7.60230693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83272958" y3="-1.71663152" z3="6.59811921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.6799931" y3="-2.83407031" z3="7.65369304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48356245" y3="-3.00249169" z3="7.73088798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52525846" y3="-3.4700285" z3="8.73420466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36274177" y3="-2.33125646" z3="7.67228181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.60093336" y3="-4.08672709" z3="6.66062027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.58629236" y3="-3.64416756" z3="5.64869462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53378551" y3="-4.67034235" z3="6.76392785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.24859508" y3="-4.79049947" z3="6.72003008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96369896" y3="-1.37527209" z3="6.43325161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53052854" y3="0.33897682" z3="7.21263153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82827391" y3="1.11163162" z3="6.87186176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3018475" y3="2.2668002" z3="7.18576705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21835851" y3="2.8338048" z3="7.43781103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.59901288" y3="1.37171735" z3="6.60867681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65874069" y3="2.87899983" z3="6.53431718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53130172" y3="1.85653932" z3="8.44012965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30857266" y3="2.75663436" z3="9.04749093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17374465" y3="1.21350513" z3="9.07219764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22635064" y3="1.10298312" z3="8.13619334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.42035555" y3="0.28486002" z3="7.41787068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85083396" y3="0.6238377" z3="9.05683547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13974839" y3="2.02432589" z3="7.59534664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29226343" y3="2.71684784" z3="6.59022947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3911825" y3="2.33360366" z3="8.37112705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6601,-2.1907,3.1484;-.4894,-1.7036,2.1692;-.6519,-3.2833,2.9873;.2016,-1.9422,3.7934;-1.9652,-1.7223,3.7865;-2.1296,-2.2461,4.7439;-2.8199,-2.0087,3.1447;-2.0093,-.2122,4.0306;-1.9657,.3148,3.0552;-1.1,.0896,4.5869;-3.2428,.2434,4.8197;-4.1588,-.0935,4.3027;-3.2726,1.3452,4.8846;-3.2682,-.3532,6.2309;-2.2638,-.3006,8.5446;-3.0875,-1.0116,8.7401;-2.2848,.4525,9.363;-.9315,-1.0667,8.6439;-.8295,-1.503,9.6599;-.0879,-.3558,8.526;-.7937,-2.175,7.6023;-.8327,-1.7166,6.5981;-1.68,-2.8341,7.6537;.4836,-3.0025,7.7309;.5253,-3.47,8.7342;1.3627,-2.3313,7.6723;.6009,-4.0867,6.6606;.5863,-3.6442,5.6487;1.5338,-4.6703,6.7639;-.2486,-4.7905,6.72;-3.9637,-1.3753,6.4333;-2.5305,.339,7.2126;-1.8283,1.1116,6.8719;-7.3018,2.2668,7.1858;-8.2184,2.8338,7.4378;-7.599,1.3717,6.6087;-6.6587,2.879,6.5343;-6.5313,1.8565,8.4401;-6.3086,2.7566,9.0475;-7.1737,1.2135,9.0722;-5.2264,1.103,8.1362;-5.4204,.2849,7.4179;-4.8508,.6238,9.0568;-4.1397,2.0243,7.5953;-4.2923,2.7168,6.5902;-3.3912,2.3336,8.3711;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724394604692</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">0.000973332484 0.000244154626 0.026490151929 0.008530142280</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">-0.012475623 -0.000288706 0.000093387 0.000183291 0.000432479 0.000538720 0.000695885 0.001282188 0.001526234 0.002112473 0.002727253 0.003323047 0.003616420 0.003927651 0.004185806 0.004568315 0.007082266 0.007318527 0.009461575 0.010581001 0.010714612 0.012774610 0.015979400 0.017888587 0.017993306 0.019605513 0.024784601 0.026002127 0.027734847 0.028992066 0.030585809 0.032967180 0.035277739 0.038969142 0.041441863 0.042453944 0.046760580 0.047934436 0.049283550 0.050196616 0.050365851 0.051047837 0.051369991 0.053395568 0.055756104 0.056368328 0.063125895 0.064547841 0.065059058 0.065685729 0.070088922 0.072841582 0.075668205 0.076236460 0.078448964 0.079326677 0.081711472 0.084951332 0.086241030 0.089749745 0.094733761 0.101540055 0.104759910 0.109557646 0.110691657 0.112974183 0.113893311 0.117625238 0.123099981 0.129649114 0.134643428 0.138552114 0.142613968 0.147199624 0.153970185 0.154983205 0.159799882 0.161681090 0.169059094 0.178683867 0.183885716 0.191089152 0.195012379 0.211683185 0.217088856 0.218572346 0.225571500 0.240318352 0.255644237 0.261450369 0.294422699 0.312438665 0.338088778 0.404268336 0.421207318 0.470096273 0.517076196 0.527125681 0.566472911 0.584891617 0.625459899 0.645349128 0.681303195 0.741275015 0.743371531 0.757050740 0.761843721 0.766176235 0.770023469 0.776496428 0.784825430 0.794218178 0.804026945 0.807310399 0.808732862 0.815842490 0.837514888 0.844376977 0.855233724 0.859481831 0.865261699 0.895062006 0.896191668 0.901458212 0.908605036 0.914956990 0.924804759 0.927276843 0.946022976 0.980009067 1.400672130 1.476223919</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">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65472069" y3="-2.18658174" z3="3.14724249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48072853" y3="-1.69056925" z3="2.17369814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65031013" y3="-3.27949095" z3="2.97594327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20847666" y3="-1.9476448" z3="3.79818984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96218956" y3="-1.72141577" z3="3.78282825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12807872" y3="-2.24830447" z3="4.73809898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8140973" y3="-2.00819973" z3="3.13741968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01117101" y3="-0.21275647" z3="4.02986793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.9685507" y3="0.31588035" z3="3.05537376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10399819" y3="0.09138106" z3="4.5876515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24629276" y3="0.23887567" z3="4.8185405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1627732" y3="-0.09740992" z3="4.2998967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2759842" y3="1.34149814" z3="4.88559777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27204979" y3="-0.35947794" z3="6.22895249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26731242" y3="-0.30796202" z3="8.54275652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08964932" y3="-1.02066914" z3="8.73743617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29056452" y3="0.44499037" z3="9.3613698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9331065" y3="-1.07071512" z3="8.64315839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82760201" y3="-1.50118669" z3="9.66122632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09194849" y3="-0.35815831" z3="8.51922813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79406363" y3="-2.18456621" z3="7.60760732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84722421" y3="-1.73299504" z3="6.60077532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67270726" y3="-2.85309368" z3="7.67227196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49331194" y3="-2.99780224" z3="7.72948124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55174861" y3="-3.45643433" z3="8.73647457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3643163" y3="-2.31750699" z3="7.65488283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.60993902" y3="-4.09013678" z3="6.6679664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57540719" y3="-3.6565975" z3="5.65207748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5519303" y3="-4.66130953" z3="6.7642127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.23003303" y3="-4.80455665" z3="6.74573695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96682285" y3="-1.38180118" z3="6.43035105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53397803" y3="0.33190056" z3="7.21096984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83147083" y3="1.10419454" z3="6.87067532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30673877" y3="2.28524736" z3="7.1937161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21692624" y3="2.85827345" z3="7.45381757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.61441807" y3="1.39608312" z3="6.61304952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66223019" y3="2.89673792" z3="6.5426441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53260044" y3="1.86205333" z3="8.44140732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30142958" y3="2.7557998" z3="9.05424602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17594443" y3="1.21727825" z3="9.07166856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.23261201" y3="1.10339533" z3="8.12727222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.43353414" y3="0.29241173" z3="7.40278686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85748805" y3="0.61444858" z3="9.04272278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14263884" y3="2.02246009" z3="7.591043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29021781" y3="2.71646727" z3="6.58635495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39489234" y3="2.32842176" z3="8.36919961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6547,-2.1866,3.1472;-.4807,-1.6906,2.1737;-.6503,-3.2795,2.9759;.2085,-1.9476,3.7982;-1.9622,-1.7214,3.7828;-2.1281,-2.2483,4.7381;-2.8141,-2.0082,3.1374;-2.0112,-.2128,4.0299;-1.9686,.3159,3.0554;-1.104,.0914,4.5877;-3.2463,.2389,4.8185;-4.1628,-.0974,4.2999;-3.276,1.3415,4.8856;-3.272,-.3595,6.229;-2.2673,-.308,8.5428;-3.0896,-1.0207,8.7374;-2.2906,.445,9.3614;-.9331,-1.0707,8.6432;-.8276,-1.5012,9.6612;-.0919,-.3582,8.5192;-.7941,-2.1846,7.6076;-.8472,-1.733,6.6008;-1.6727,-2.8531,7.6723;.4933,-2.9978,7.7295;.5517,-3.4564,8.7365;1.3643,-2.3175,7.6549;.6099,-4.0901,6.668;.5754,-3.6566,5.6521;1.5519,-4.6613,6.7642;-.23,-4.8046,6.7457;-3.9668,-1.3818,6.4304;-2.534,.3319,7.211;-1.8315,1.1042,6.8707;-7.3067,2.2852,7.1937;-8.2169,2.8583,7.4538;-7.6144,1.3961,6.613;-6.6622,2.8967,6.5426;-6.5326,1.8621,8.4414;-6.3014,2.7558,9.0542;-7.1759,1.2173,9.0717;-5.2326,1.1034,8.1273;-5.4335,.2924,7.4028;-4.8575,.6144,9.0427;-4.1426,2.0225,7.591;-4.2902,2.7165,6.5864;-3.3949,2.3284,8.3692;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724390273496</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">0.001408430500 0.000304949164 0.029086801700 0.008452043580</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">-0.012472923 -0.000095054 0.000102514 0.000152650 0.000424065 0.000550059 0.000693000 0.001294804 0.001538325 0.002122185 0.002729009 0.003323291 0.003645132 0.003954359 0.004186935 0.004581784 0.007082469 0.007319426 0.009485373 0.010593481 0.010715460 0.012775314 0.015988316 0.017903109 0.018002879 0.019664365 0.024784544 0.026002537 0.027740885 0.029046925 0.030596638 0.032967601 0.035279178 0.038972312 0.041445129 0.042455341 0.046764169 0.047936665 0.049290848 0.050197378 0.050370001 0.051047828 0.051384991 0.053399979 0.055763547 0.056379722 0.063127872 0.064547027 0.065064381 0.065699365 0.070091289 0.072842405 0.075672356 0.076243240 0.078452129 0.079327798 0.081741743 0.084959171 0.086259612 0.089755082 0.094737610 0.101541440 0.104760239 0.109560280 0.110691751 0.112979519 0.113896888 0.117625630 0.123112617 0.129649583 0.134645930 0.138552988 0.142615227 0.147203783 0.153994337 0.154986964 0.159801737 0.161717641 0.169067808 0.178689427 0.183908657 0.191090057 0.195016535 0.211708166 0.217093038 0.218573808 0.225600771 0.240320541 0.255641233 0.261468086 0.294439242 0.312455630 0.338100292 0.404272215 0.421227252 0.470120046 0.517175531 0.527168475 0.566523371 0.584906550 0.625485290 0.645351280 0.681341675 0.741280529 0.743399077 0.757050863 0.761846021 0.766176679 0.770031385 0.776506646 0.785001990 0.794262235 0.804026637 0.807311784 0.808929332 0.815845140 0.837658598 0.844378494 0.855241885 0.859482068 0.865261864 0.895066247 0.896194737 0.901468872 0.908624671 0.914971604 0.924808615 0.927279586 0.946024623 0.980009466 1.400673803 1.476246360</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="-0.6576348" y3="-2.18610606" z3="3.15653175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48233721" y3="-1.69419477" z3="2.18084158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64943622" y3="-3.2787718" z3="2.99028781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20201413" y3="-1.94136857" z3="3.80772963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9664572" y3="-1.72065175" z3="3.78899454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13365424" y3="-2.24545244" z3="4.74523735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8174775" y3="-2.0088881" z3="3.14301293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01543297" y3="-0.21112369" z3="4.03329709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97410311" y3="0.31590643" z3="3.05785228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10726276" y3="0.09391764" z3="4.58927971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24954019" y3="0.24086473" z3="4.82324312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16576017" y3="-0.09811582" z3="4.30705766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28127343" y3="1.34302992" z3="4.88823799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27250912" y3="-0.35529998" z3="6.23472054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26138645" y3="-0.30402156" z3="8.54572567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08506159" y3="-1.01438254" z3="8.74321292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28063932" y3="0.44974378" z3="9.36357839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92886159" y3="-1.07011476" z3="8.64315837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82379748" y3="-1.50437329" z3="9.65965417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08595029" y3="-0.3592708" z3="8.52115198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79368471" y3="-2.18032021" z3="7.60331945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84102434" y3="-1.72403382" z3="6.59849015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.67687818" y3="-2.84303482" z3="7.66213543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48772616" y3="-3.00247354" z3="7.7250031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53849948" y3="-3.46822962" z3="8.72884889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36345226" y3="-2.3276347" z3="7.65898136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.60199963" y3="-4.08790898" z3="6.65613997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57658953" y3="-3.64703632" z3="5.64352463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53885105" y3="-4.66659391" z3="6.75309439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.24343364" y3="-4.79605871" z3="6.72385187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97082324" y3="-1.37500054" z3="6.43953226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52956258" y3="0.33455601" z3="7.21365063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82745783" y3="1.10641738" z3="6.87120894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29961473" y3="2.26689905" z3="7.17729792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21688343" y3="2.83426913" z3="7.42473077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.59473955" y3="1.37071589" z3="6.60162504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65437878" y3="2.87803627" z3="6.52669654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53324572" y3="1.8604219" z3="8.4349846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31322804" y3="2.76200842" z3="9.04075833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17763824" y3="1.21813091" z3="9.06603638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2266503" y3="1.10736265" z3="8.13742859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41773717" y3="0.28772452" z3="7.42013137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.8541413" y3="0.62968251" z3="9.05972642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13833625" y3="2.02763549" z3="7.59898402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28774045" y3="2.72156962" z3="6.59466478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38732691" y3="2.33202507" z3="8.37423699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6576,-2.1861,3.1565;-.4823,-1.6942,2.1808;-.6494,-3.2788,2.9903;.202,-1.9414,3.8077;-1.9665,-1.7207,3.789;-2.1337,-2.2455,4.7452;-2.8175,-2.0089,3.143;-2.0154,-.2111,4.0333;-1.9741,.3159,3.0579;-1.1073,.0939,4.5893;-3.2495,.2409,4.8232;-4.1658,-.0981,4.3071;-3.2813,1.343,4.8882;-3.2725,-.3553,6.2347;-2.2614,-.304,8.5457;-3.0851,-1.0144,8.7432;-2.2806,.4497,9.3636;-.9289,-1.0701,8.6432;-.8238,-1.5044,9.6597;-.086,-.3593,8.5212;-.7937,-2.1803,7.6033;-.841,-1.724,6.5985;-1.6769,-2.843,7.6621;.4877,-3.0025,7.725;.5385,-3.4682,8.7288;1.3635,-2.3276,7.659;.602,-4.0879,6.6561;.5766,-3.647,5.6435;1.5389,-4.6666,6.7531;-.2434,-4.7961,6.7239;-3.9708,-1.375,6.4395;-2.5296,.3346,7.2137;-1.8275,1.1064,6.8712;-7.2996,2.2669,7.1773;-8.2169,2.8343,7.4247;-7.5947,1.3707,6.6016;-6.6544,2.878,6.5267;-6.5332,1.8604,8.435;-6.3132,2.762,9.0408;-7.1776,1.2181,9.066;-5.2267,1.1074,8.1374;-5.4177,.2877,7.4201;-4.8541,.6297,9.0597;-4.1383,2.0276,7.599;-4.2877,2.7216,6.5947;-3.3873,2.332,8.3742;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724399338479</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">0.000167771813 0.000043305988 0.033406982730 0.008457582508</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002682214561 0.001788143041</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012431973 -0.000175089 0.000075846 0.000169595 0.000415060 0.000499233 0.000663408 0.001292951 0.001536875 0.002123991 0.002732663 0.003326438 0.003641381 0.003962350 0.004194391 0.004578733 0.007084127 0.007321817 0.009486744 0.010594268 0.010717470 0.012775304 0.015990774 0.017907031 0.018003695 0.019678704 0.024784822 0.026001989 0.027741992 0.029057621 0.030598562 0.032967482 0.035279390 0.038972271 0.041445273 0.042453217 0.046764898 0.047939903 0.049292503 0.050197548 0.050369499 0.051046956 0.051387504 0.053399414 0.055765179 0.056381429 0.063127664 0.064537969 0.065069440 0.065703985 0.070090852 0.072842526 0.075670530 0.076240420 0.078449603 0.079327745 0.081744255 0.084958310 0.086261795 0.089755233 0.094740340 0.101541779 0.104758364 0.109560388 0.110691342 0.112980019 0.113898048 0.117625845 0.123114693 0.129649837 0.134646296 0.138554410 0.142618646 0.147203387 0.153992575 0.154988041 0.159802450 0.161721308 0.169075095 0.178691679 0.183911668 0.191089118 0.195018902 0.211712998 0.217096367 0.218564124 0.225601889 0.240334229 0.255651061 0.261461348 0.294446565 0.312459512 0.338101779 0.404277404 0.421229027 0.470122618 0.517191182 0.527174347 0.566527206 0.584908884 0.625488146 0.645349620 0.681348668 0.741280475 0.743400431 0.757051129 0.761844197 0.766177121 0.770031708 0.776504385 0.785020511 0.794264964 0.804028302 0.807313420 0.808942710 0.815843225 0.837673491 0.844378452 0.855240403 0.859482178 0.865261543 0.895065668 0.896194359 0.901470156 0.908625317 0.914964132 0.924805070 0.927280470 0.946022394 0.980009022 1.400673103 1.476249406</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="-0.65519574" y3="-2.18032434" z3="3.1545952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48063642" y3="-1.68659176" z3="2.17982505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64779591" y3="-3.27314664" z3="2.98603775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20578866" y3="-1.9373153" z3="3.80583579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96402648" y3="-1.71618791" z3="3.78843229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13038524" y3="-2.24239015" z3="4.74401675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8150081" y3="-2.00423541" z3="3.14224084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0143371" y3="-0.20719487" z3="4.03467976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97329523" y3="0.32105886" z3="3.05991861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10663383" y3="0.09806476" z3="4.59114221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24918" y3="0.24273632" z3="4.82477612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16542192" y3="-0.0985133" z3="4.3094043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28322222" y3="1.34521793" z3="4.88937063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27004757" y3="-0.35133023" z3="6.23692551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25685584" y3="-0.29436464" z3="8.54693487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08183145" y3="-1.00195883" z3="8.74903548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27116233" y3="0.46138505" z3="9.36306796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92647652" y3="-1.06450682" z3="8.64148911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82191646" y3="-1.50029956" z3="9.65739208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08120092" y3="-0.35646426" z3="8.51957838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79648417" y3="-2.17413071" z3="7.60024155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83510869" y3="-1.7156547" z3="6.59589664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68630937" y3="-2.8286433" z3="7.65370214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47684779" y3="-3.00853587" z3="7.72628281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51839081" y3="-3.47702621" z3="8.72946887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35962376" y3="-2.34189248" z3="7.66585849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58536566" y3="-4.09310763" z3="6.65565969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56981754" y3="-3.64988498" z3="5.64363625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51567184" y3="-4.68210676" z3="6.75640519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26828646" y3="-4.79248139" z3="6.7176174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96677993" y3="-1.37122038" z3="6.44485012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52822203" y3="0.34247337" z3="7.21451158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82532083" y3="1.11221691" z3="6.86900639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29803998" y3="2.24291581" z3="7.17102485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21912034" y3="2.80757819" z3="7.41037637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58676" y3="1.3373089" z3="6.60658005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65575054" y3="2.85001272" z3="6.5135897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52932996" y3="1.85764238" z3="8.43448312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31486585" y3="2.76830513" z3="9.02857511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16983931" y3="1.2189299" z3="9.07385737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21820046" y3="1.10816543" z3="8.14670104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40498465" y3="0.2794583" z3="7.4384388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84402953" y3="0.64268847" z3="9.07502228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13300532" y3="2.02725055" z3="7.59866635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28911047" y3="2.71740314" z3="6.592092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38129773" y3="2.33915253" z3="8.37064541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6552,-2.1803,3.1546;-.4806,-1.6866,2.1798;-.6478,-3.2731,2.986;.2058,-1.9373,3.8058;-1.964,-1.7162,3.7884;-2.1304,-2.2424,4.744;-2.815,-2.0042,3.1422;-2.0143,-.2072,4.0347;-1.9733,.3211,3.0599;-1.1066,.0981,4.5911;-3.2492,.2427,4.8248;-4.1654,-.0985,4.3094;-3.2832,1.3452,4.8894;-3.27,-.3513,6.2369;-2.2569,-.2944,8.5469;-3.0818,-1.002,8.749;-2.2712,.4614,9.3631;-.9265,-1.0645,8.6415;-.8219,-1.5003,9.6574;-.0812,-.3565,8.5196;-.7965,-2.1741,7.6002;-.8351,-1.7157,6.5959;-1.6863,-2.8286,7.6537;.4768,-3.0085,7.7263;.5184,-3.477,8.7295;1.3596,-2.3419,7.6659;.5854,-4.0931,6.6557;.5698,-3.6499,5.6436;1.5157,-4.6821,6.7564;-.2683,-4.7925,6.7176;-3.9668,-1.3712,6.4449;-2.5282,.3425,7.2145;-1.8253,1.1122,6.869;-7.298,2.2429,7.171;-8.2191,2.8076,7.4104;-7.5868,1.3373,6.6066;-6.6558,2.85,6.5136;-6.5293,1.8576,8.4345;-6.3149,2.7683,9.0286;-7.1698,1.2189,9.0739;-5.2182,1.1082,8.1467;-5.405,.2795,7.4384;-4.844,.6427,9.075;-4.133,2.0273,7.5987;-4.2891,2.7174,6.5921;-3.3813,2.3392,8.3706;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724398557100</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">0.000668113026 0.000170964489 0.030217573638 0.008403123546</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">-0.012387104 -0.000038188 0.000053295 0.000145448 0.000415341 0.000443763 0.000655302 0.001264326 0.001591273 0.002128005 0.002723711 0.003314511 0.003627908 0.003964685 0.004194369 0.004553697 0.007083067 0.007318979 0.009489095 0.010598719 0.010715565 0.012766528 0.016008531 0.017911761 0.017999017 0.019703717 0.024786462 0.026001318 0.027743525 0.029085494 0.030601447 0.032966753 0.035281072 0.038974078 0.041442354 0.042449261 0.046765522 0.047940065 0.049294529 0.050197206 0.050368624 0.051047310 0.051386139 0.053404440 0.055768429 0.056398956 0.063130982 0.064530872 0.065066496 0.065716896 0.070089494 0.072842003 0.075665073 0.076235733 0.078452521 0.079325165 0.081745954 0.084961285 0.086258071 0.089759435 0.094742330 0.101541372 0.104757689 0.109564422 0.110691769 0.112980153 0.113900385 0.117620102 0.123118236 0.129649137 0.134646702 0.138555216 0.142623268 0.147207350 0.153998544 0.154991946 0.159805676 0.161739586 0.169086123 0.178692829 0.183927289 0.191094206 0.195022537 0.211702400 0.217104631 0.218563248 0.225598822 0.240322571 0.255649661 0.261432206 0.294457563 0.312468630 0.338103484 0.404282886 0.421246336 0.470131195 0.517220856 0.527209355 0.566545772 0.584914611 0.625498806 0.645332579 0.681376322 0.741281549 0.743406368 0.757051601 0.761846121 0.766177064 0.770035104 0.776502357 0.785084501 0.794311087 0.804026492 0.807313018 0.808989412 0.815843185 0.837733709 0.844378730 0.855250758 0.859482188 0.865265569 0.895064369 0.896196136 0.901474792 0.908634365 0.914966092 0.924801541 0.927282919 0.946014914 0.980009842 1.400670881 1.476255188</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="-0.66045841" y3="-2.18247558" z3="3.16797428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48543441" y3="-1.69299262" z3="2.19105619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.65110259" y3="-3.27592338" z3="3.00465777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19894902" y3="-1.93506589" z3="3.81904064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97031154" y3="-1.71726661" z3="3.79879955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13734403" y3="-2.24064683" z3="4.75585058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82038209" y3="-2.0080005" z3="3.15281819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02143456" y3="-0.20757095" z3="4.04042608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98289489" y3="0.31754467" z3="3.06390951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11309239" y3="0.1003134" z3="4.59401569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25465958" y3="0.24351084" z3="4.83220029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17168403" y3="-0.0974942" z3="4.31845593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28784096" y3="1.34592316" z3="4.89626238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27430114" y3="-0.35063859" z3="6.24447124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25460374" y3="-0.30056946" z3="8.55179821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08007331" y3="-1.00773459" z3="8.75337872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26771208" y3="0.45404084" z3="9.36896294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92426243" y3="-1.07137767" z3="8.64391985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81837261" y3="-1.50917025" z3="9.65881353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07921685" y3="-0.36291068" z3="8.52217391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.7952889" y3="-2.1783979" z3="7.59983499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84178429" y3="-1.7178695" z3="6.5969136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68135735" y3="-2.83738764" z3="7.65704427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48260062" y3="-3.00668859" z3="7.71560673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53245424" y3="-3.47906556" z3="8.7165028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36104004" y3="-2.33519634" z3="7.65292313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59049448" y3="-4.08558809" z3="6.63958537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56540478" y3="-3.63774919" z3="5.62986848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52505395" y3="-4.66934015" z3="6.73145173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.25834037" y3="-4.79035729" z3="6.70375619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97671654" y3="-1.36681539" z3="6.45367849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52568068" y3="0.33767452" z3="7.22006142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82234875" y3="1.10704175" z3="6.87447754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29053736" y3="2.24054987" z3="7.15152914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21507066" y3="2.80401565" z3="7.3801588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.57206068" y3="1.33252443" z3="6.58789134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64351651" y3="2.84652268" z3="6.4978453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53314052" y3="1.86206755" z3="8.42353703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32568303" y3="2.77593461" z3="9.01549909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17876917" y3="1.22571306" z3="9.05943514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21852929" y3="1.11367146" z3="8.15039067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39811321" y3="0.28186543" z3="7.44380564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85132022" y3="0.65177807" z3="9.08314039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12993016" y3="2.03215711" z3="7.6085682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28029018" y3="2.72570004" z3="6.60393728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37630647" y3="2.33620053" z3="8.38146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6605,-2.1825,3.168;-.4854,-1.693,2.1911;-.6511,-3.2759,3.0047;.1989,-1.9351,3.819;-1.9703,-1.7173,3.7988;-2.1373,-2.2406,4.7559;-2.8204,-2.008,3.1528;-2.0214,-.2076,4.0404;-1.9829,.3175,3.0639;-1.1131,.1003,4.594;-3.2547,.2435,4.8322;-4.1717,-.0975,4.3185;-3.2878,1.3459,4.8963;-3.2743,-.3506,6.2445;-2.2546,-.3006,8.5518;-3.0801,-1.0077,8.7534;-2.2677,.454,9.369;-.9243,-1.0714,8.6439;-.8184,-1.5092,9.6588;-.0792,-.3629,8.5222;-.7953,-2.1784,7.5998;-.8418,-1.7179,6.5969;-1.6814,-2.8374,7.657;.4826,-3.0067,7.7156;.5325,-3.4791,8.7165;1.361,-2.3352,7.6529;.5905,-4.0856,6.6396;.5654,-3.6377,5.6299;1.5251,-4.6693,6.7315;-.2583,-4.7904,6.7038;-3.9767,-1.3668,6.4537;-2.5257,.3377,7.2201;-1.8223,1.107,6.8745;-7.2905,2.2405,7.1515;-8.2151,2.804,7.3802;-7.5721,1.3325,6.5879;-6.6435,2.8465,6.4978;-6.5331,1.8621,8.4235;-6.3257,2.7759,9.0155;-7.1788,1.2257,9.0594;-5.2185,1.1137,8.1504;-5.3981,.2819,7.4438;-4.8513,.6518,9.0831;-4.1299,2.0322,7.6086;-4.2803,2.7257,6.6039;-3.3763,2.3362,8.3815;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724399590985</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">0.000491312276 0.000112294989 0.021776595477 0.006048322034</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">-0.011993765 0.000040711 0.000076909 0.000156883 0.000210975 0.000357586 0.000673101 0.001261907 0.001611185 0.002128636 0.002714532 0.003290066 0.003599913 0.003965498 0.004190636 0.004531899 0.007077546 0.007317231 0.009479720 0.010601173 0.010710912 0.012766451 0.016022266 0.017914991 0.017995975 0.019708963 0.024788502 0.025998902 0.027746817 0.029095706 0.030611187 0.032966912 0.035282981 0.038973590 0.041446081 0.042455807 0.046765450 0.047963972 0.049295477 0.050198263 0.050368570 0.051052466 0.051390680 0.053404927 0.055789845 0.056409220 0.063132808 0.064528091 0.065055774 0.065719639 0.070090475 0.072846624 0.075687081 0.076256675 0.078453650 0.079325359 0.081747185 0.084961382 0.086257769 0.089764612 0.094817947 0.101541292 0.104758070 0.109584741 0.110702102 0.112982176 0.113901762 0.117622880 0.123118899 0.129650083 0.134648464 0.138557230 0.142658089 0.147230648 0.153997810 0.155001179 0.159811266 0.161745754 0.169150062 0.178702410 0.183952027 0.191134719 0.195024264 0.211740583 0.217104470 0.218578289 0.225603421 0.240338687 0.255652480 0.261466587 0.294465262 0.312474573 0.338108575 0.404286278 0.421263504 0.470147586 0.517318722 0.527262507 0.566550388 0.584918172 0.625509571 0.645473105 0.681414579 0.741287586 0.743439012 0.757053034 0.761847318 0.766180604 0.770040754 0.776506280 0.785110905 0.794336318 0.804034310 0.807377665 0.809000100 0.815844235 0.837798104 0.844381296 0.855327283 0.859491092 0.865272989 0.895227995 0.896486657 0.901499282 0.908651730 0.914976476 0.924862553 0.927298566 0.946296643 0.980013774 1.400688927 1.476261154</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="-0.65564657" y3="-2.17731956" z3="3.15888426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.482774" y3="-1.68590849" z3="2.18245106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64264312" y3="-3.26992871" z3="2.99393348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20289175" y3="-1.92782319" z3="3.80936211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96598679" y3="-1.71641849" z3="3.79168326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13090723" y3="-2.2415183" z3="4.7481821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81625587" y3="-2.00785977" z3="3.14609379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01993084" y3="-0.20693848" z3="4.03570389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98176806" y3="0.31991697" z3="3.06006067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11205924" y3="0.10143918" z3="4.59030427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25458969" y3="0.24060507" z3="4.8272241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1700859" y3="-0.10303843" z3="4.31302927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29123726" y3="1.34260179" z3="4.89144389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2732867" y3="-0.35372362" z3="6.23948618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25601379" y3="-0.2994623" z3="8.54788821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08080524" y3="-1.00727675" z3="8.74973301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27053078" y3="0.45605403" z3="9.36415397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92519983" y3="-1.06890516" z3="8.64233087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81925446" y3="-1.50356937" z3="9.65857554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08058625" y3="-0.36032028" z3="8.51867565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79532345" y3="-2.17922345" z3="7.60187462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84005699" y3="-1.72203534" z3="6.59733071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.6820139" y3="-2.83734335" z3="7.65991466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48180393" y3="-3.00801384" z3="7.72297344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52974247" y3="-3.47547706" z3="8.72621614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36110151" y3="-2.33763211" z3="7.65821948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59065445" y3="-4.09247557" z3="6.65249446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56789774" y3="-3.64987231" z3="5.64048566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52445708" y3="-4.67630793" z3="6.74886502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.25865046" y3="-4.79626373" z3="6.71889482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97253668" y3="-1.3720128" z3="6.44835126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52720714" y3="0.3371852" z3="7.21542128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82505088" y3="1.10761227" z3="6.86974343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29482154" y3="2.24883371" z3="7.16480441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21577692" y3="2.81468152" z3="7.4019354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58324987" y3="1.34454255" z3="6.59845794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64964821" y3="2.85548343" z3="6.5098806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53134576" y3="1.86100736" z3="8.43034773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31784564" y3="2.77099803" z3="9.02608556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17511453" y3="1.22330273" z3="9.06659015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2204872" y3="1.11050822" z3="8.14585738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40575208" y3="0.2824508" z3="7.43630958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84942589" y3="0.64349463" z3="9.07422303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13312819" y3="2.02927539" z3="7.60208136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2853268" y3="2.72140631" z3="6.59667246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38019399" y3="2.33572542" z3="8.3746581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6556,-2.1773,3.1589;-.4828,-1.6859,2.1825;-.6426,-3.2699,2.9939;.2029,-1.9278,3.8094;-1.966,-1.7164,3.7917;-2.1309,-2.2415,4.7482;-2.8163,-2.0079,3.1461;-2.0199,-.2069,4.0357;-1.9818,.3199,3.0601;-1.1121,.1014,4.5903;-3.2546,.2406,4.8272;-4.1701,-.103,4.313;-3.2912,1.3426,4.8914;-3.2733,-.3537,6.2395;-2.256,-.2995,8.5479;-3.0808,-1.0073,8.7497;-2.2705,.4561,9.3642;-.9252,-1.0689,8.6423;-.8193,-1.5036,9.6586;-.0806,-.3603,8.5187;-.7953,-2.1792,7.6019;-.8401,-1.722,6.5973;-1.682,-2.8373,7.6599;.4818,-3.008,7.723;.5297,-3.4755,8.7262;1.3611,-2.3376,7.6582;.5907,-4.0925,6.6525;.5679,-3.6499,5.6405;1.5245,-4.6763,6.7489;-.2587,-4.7963,6.7189;-3.9725,-1.372,6.4484;-2.5272,.3372,7.2154;-1.8251,1.1076,6.8697;-7.2948,2.2488,7.1648;-8.2158,2.8147,7.4019;-7.5832,1.3445,6.5985;-6.6496,2.8555,6.5099;-6.5313,1.861,8.4303;-6.3178,2.771,9.0261;-7.1751,1.2233,9.0666;-5.2205,1.1105,8.1459;-5.4058,.2825,7.4363;-4.8494,.6435,9.0742;-4.1331,2.0293,7.6021;-4.2853,2.7214,6.5967;-3.3802,2.3357,8.3747;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724400680656</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">0.000291622038 0.000060691298 0.025689485791 0.008971477198</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001543093256 0.001028728838</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.011897584 -0.000002010 0.000065471 0.000146629 0.000221670 0.000360346 0.000679249 0.001241130 0.001616692 0.002137554 0.002667454 0.003292103 0.003593548 0.003964004 0.004188084 0.004506522 0.007074501 0.007319578 0.009489305 0.010611727 0.010705608 0.012763427 0.016026376 0.017922096 0.018013297 0.019728241 0.024789530 0.025999651 0.027746510 0.029118740 0.030615247 0.032966249 0.035283637 0.038975711 0.041445711 0.042456942 0.046766361 0.047965322 0.049299904 0.050199023 0.050369218 0.051054580 0.051396181 0.053404443 0.055790856 0.056420745 0.063129010 0.064528755 0.065066094 0.065728165 0.070088450 0.072846771 0.075690181 0.076256453 0.078453346 0.079325272 0.081765925 0.084961176 0.086278012 0.089769819 0.094820928 0.101541193 0.104759134 0.109585540 0.110702582 0.112980660 0.113903535 0.117624460 0.123121965 0.129651020 0.134647568 0.138557011 0.142666884 0.147224197 0.153998095 0.155002433 0.159814234 0.161754617 0.169158322 0.178711565 0.183960042 0.191130266 0.195024971 0.211747424 0.217110678 0.218577374 0.225606476 0.240346619 0.255653468 0.261482539 0.294467462 0.312485315 0.338110077 0.404284232 0.421265677 0.470159019 0.517352221 0.527265690 0.566573018 0.584918588 0.625523840 0.645474902 0.681432613 0.741288047 0.743445634 0.757053998 0.761847373 0.766183782 0.770042177 0.776505849 0.785136152 0.794331005 0.804035770 0.807395715 0.809041222 0.815844454 0.837827489 0.844381001 0.855332288 0.859493175 0.865272790 0.895237281 0.896496916 0.901501933 0.908661788 0.914975686 0.924860324 0.927301287 0.946331340 0.980013824 1.400690663 1.476263124</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="-0.64233561" y3="-2.16810342" z3="3.16767285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46168367" y3="-1.67233912" z3="2.19477105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62468494" y3="-3.26085061" z3="2.99920461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20982632" y3="-1.91845388" z3="3.82756466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9608092" y3="-1.71414448" z3="3.78856487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.1315423" y3="-2.24134079" z3="4.74306357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8036144" y3="-2.00930604" z3="3.13489053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02487911" y3="-0.20529742" z3="4.03311987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98814666" y3="0.3226128" z3="3.05793422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12024771" y3="0.10843159" z3="4.58992002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26361645" y3="0.23375203" z3="4.8227681">
                           <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="-3.30653829" y3="1.3359045" z3="4.88728095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.28009792" y3="-0.36040258" z3="6.23532674">
                           <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="-2.27331651" y3="0.45214891" z3="9.35733665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92489263" y3="-1.07044684" z3="8.63667067">
                           <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="a22" x3="-0.84986945" y3="-1.73578703" z3="6.59508474">
                           <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="0.48853624" y3="-3.00603403" z3="7.72003078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54940067" y3="-3.46156287" z3="8.72829274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36330424" y3="-2.33105755" z3="7.63862067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59337795" y3="-4.10270312" z3="6.66104178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55778311" y3="-3.67232006" z3="5.6438489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53192182" y3="-4.67976485" z3="6.75492746">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-0.25120473" y3="-4.81109761" z3="6.74458431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9799977" y3="-1.37775717" z3="6.44619186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5306943" y3="0.33032226" z3="7.20880357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82907873" y3="1.10018627" z3="6.86126075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29906354" y3="2.26617918" z3="7.17627338">
                           <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="-7.59586704" y3="1.36756019" z3="6.60485588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65407404" y3="2.87412025" z3="6.52232617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53109561" y3="1.86442724" z3="8.43474227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31069601" y3="2.76827945" z3="9.03701897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17466791" y3="1.22393165" z3="9.0688923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22424445" y3="1.11015931" z3="8.1389715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41612234" y3="0.28802419" z3="7.42477535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85034213" y3="0.63585687" z3="9.06295157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13603376" y3="2.02816262" z3="7.59652123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28664446" y3="2.72103519" z3="6.59163762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38155666" y3="2.33173315" z3="8.36872717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6423,-2.1681,3.1677;-.4617,-1.6723,2.1948;-.6247,-3.2609,2.9992;.2098,-1.9185,3.8276;-1.9608,-1.7141,3.7886;-2.1315,-2.2413,4.7431;-2.8036,-2.0093,3.1349;-2.0249,-.2053,4.0331;-1.9881,.3226,3.0579;-1.1202,.1084,4.5899;-3.2636,.2338,4.8228;-4.1768,-.1153,4.3075;-3.3065,1.3359,4.8873;-3.2801,-.3604,6.2353;-2.2577,-.3043,8.5418;-3.0812,-1.0135,8.7449;-2.2733,.4521,9.3573;-.9249,-1.0704,8.6367;-.8148,-1.4994,9.6549;-.0825,-.3604,8.5067;-.795,-2.1863,7.6023;-.8499,-1.7358,6.5951;-1.6768,-2.8501,7.671;.4885,-3.006,7.72;.5494,-3.4616,8.7283;1.3633,-2.3311,7.6386;.5934,-4.1027,6.661;.5578,-3.6723,5.6438;1.5319,-4.6798,6.7549;-.2512,-4.8111,6.7446;-3.98,-1.3778,6.4462;-2.5307,.3303,7.2088;-1.8291,1.1002,6.8613;-7.2991,2.2662,7.1763;-8.2157,2.8357,7.4223;-7.5959,1.3676,6.6049;-6.6541,2.8741,6.5223;-6.5311,1.8644,8.4347;-6.3107,2.7683,9.037;-7.1747,1.2239,9.0689;-5.2242,1.1102,8.139;-5.4161,.288,7.4248;-4.8503,.6359,9.063;-4.136,2.0282,7.5965;-4.2866,2.721,6.5916;-3.3816,2.3317,8.3687;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724396395742</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">0.000820145885 0.000164236203 0.026547612734 0.008465696987</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">-0.011900268 0.000003549 0.000081908 0.000202753 0.000237169 0.000356041 0.000682454 0.001241093 0.001628341 0.002140384 0.002667994 0.003301653 0.003593870 0.003964164 0.004191115 0.004509206 0.007074467 0.007321830 0.009491087 0.010616641 0.010704694 0.012763999 0.016027255 0.017924982 0.018019452 0.019735026 0.024789949 0.025999571 0.027746614 0.029125437 0.030616045 0.032966193 0.035283788 0.038975756 0.041445853 0.042458016 0.046767024 0.047967147 0.049303079 0.050199286 0.050370584 0.051055984 0.051399294 0.053407096 0.055791718 0.056424106 0.063129077 0.064529967 0.065073955 0.065731154 0.070089568 0.072846641 0.075693184 0.076258297 0.078453066 0.079326519 0.081776201 0.084961494 0.086288496 0.089772538 0.094822446 0.101541435 0.104759739 0.109586168 0.110703326 0.112981371 0.113903430 0.117624902 0.123123306 0.129651310 0.134648144 0.138557344 0.142670048 0.147225108 0.153999075 0.155002880 0.159815446 0.161756977 0.169162070 0.178714138 0.183962815 0.191133899 0.195032112 0.211760668 0.217109347 0.218581713 0.225620164 0.240361311 0.255652986 0.261499084 0.294490144 0.312494252 0.338111254 0.404285043 0.421283641 0.470158720 0.517376365 0.527274334 0.566584218 0.584919013 0.625529618 0.645475419 0.681433272 0.741291201 0.743461371 0.757054015 0.761847960 0.766184026 0.770042162 0.776507460 0.785148328 0.794332145 0.804035581 0.807397777 0.809097577 0.815845104 0.837832061 0.844380874 0.855336598 0.859493940 0.865276582 0.895243016 0.896499154 0.901510098 0.908663134 0.914976006 0.924863843 0.927302143 0.946335932 0.980016591 1.400691629 1.476265323</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="-0.6530688" y3="-2.17674497" z3="3.16280059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47718356" y3="-1.68438456" z3="2.18738592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64003084" y3="-3.2694271" z3="2.99700629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2038307" y3="-1.92823357" z3="3.81611805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96528496" y3="-1.71617753" z3="3.79188053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13256965" y3="-2.24142635" z3="4.74792624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81366236" y3="-2.00788042" z3="3.14395191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02047752" y3="-0.20671876" z3="4.03560839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98209977" y3="0.32010957" z3="3.05995506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11318238" y3="0.10236139" z3="4.59076446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25586805" y3="0.23996742" z3="4.82645386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17105965" y3="-0.10458913" z3="4.31214301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29333668" y3="1.34206949" z3="4.89035388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27427472" y3="-0.35380606" z3="6.23897279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25547962" y3="-0.29876497" z3="8.54673607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08017806" y3="-1.00653293" z3="8.74941176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26952241" y3="0.45709376" z3="9.36275764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92452962" y3="-1.06812085" z3="8.64061071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81797009" y3="-1.50255084" z3="9.65687676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08000096" y3="-0.3595457" z3="8.51634576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79523928" y3="-2.17872573" z3="7.6003988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83954618" y3="-1.72173366" z3="6.595755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68241014" y3="-2.83618797" z3="7.65848026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48123369" y3="-3.00858517" z3="7.72195214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52864924" y3="-3.47561547" z3="8.72537926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.3612076" y3="-2.33908781" z3="7.65698572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58917991" y3="-4.0937356" z3="6.65203033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56798425" y3="-3.65160068" z3="5.63983927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52194579" y3="-4.67910101" z3="6.74941495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.2613896" y3="-4.79601869" z3="6.71803669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97384471" y3="-1.37170993" z3="6.44861699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52748458" y3="0.33732868" z3="7.2141805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82534822" y3="1.10739579" z3="6.86775199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29546942" y3="2.24859431" z3="7.16612332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21664677" y3="2.8139383" z3="7.40373355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58380083" y3="1.34429206" z3="6.59975118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65086654" y3="2.85568681" z3="6.51106286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53118455" y3="1.86075503" z3="8.43110391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31771708" y3="2.770614" z3="9.02693237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17440488" y3="1.22248969" z3="9.06758624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2200493" y3="1.11063644" z3="8.14609753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40551719" y3="0.28253437" z3="7.43689918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84817818" y3="0.64416499" z3="9.07468225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13323437" y3="2.02962148" z3="7.60151758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28620248" y3="2.7215463" z3="6.59609341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37968598" y3="2.33626177" z3="8.37342329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6531,-2.1767,3.1628;-.4772,-1.6844,2.1874;-.64,-3.2694,2.997;.2038,-1.9282,3.8161;-1.9653,-1.7162,3.7919;-2.1326,-2.2414,4.7479;-2.8137,-2.0079,3.144;-2.0205,-.2067,4.0356;-1.9821,.3201,3.06;-1.1132,.1024,4.5908;-3.2559,.24,4.8265;-4.1711,-.1046,4.3121;-3.2933,1.3421,4.8904;-3.2743,-.3538,6.239;-2.2555,-.2988,8.5467;-3.0802,-1.0065,8.7494;-2.2695,.4571,9.3628;-.9245,-1.0681,8.6406;-.818,-1.5026,9.6569;-.08,-.3595,8.5163;-.7952,-2.1787,7.6004;-.8395,-1.7217,6.5958;-1.6824,-2.8362,7.6585;.4812,-3.0086,7.722;.5286,-3.4756,8.7254;1.3612,-2.3391,7.657;.5892,-4.0937,6.652;.568,-3.6516,5.6398;1.5219,-4.6791,6.7494;-.2614,-4.796,6.718;-3.9738,-1.3717,6.4486;-2.5275,.3373,7.2142;-1.8253,1.1074,6.8678;-7.2955,2.2486,7.1661;-8.2166,2.8139,7.4037;-7.5838,1.3443,6.5998;-6.6509,2.8557,6.5111;-6.5312,1.8608,8.4311;-6.3177,2.7706,9.0269;-7.1744,1.2225,9.0676;-5.22,1.1106,8.1461;-5.4055,.2825,7.4369;-4.8482,.6442,9.0747;-4.1332,2.0296,7.6015;-4.2862,2.7215,6.5961;-3.3797,2.3363,8.3734;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724400982728</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">0.000098568349 0.000021658904 0.029751917532 0.008505305548</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004565360012 0.003043573341</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.011830827 -0.000045606 0.000048069 0.000228833 0.000238825 0.000273630 0.000689838 0.001232594 0.001633826 0.002151306 0.002648528 0.003315063 0.003585990 0.003963961 0.004194076 0.004493413 0.007073585 0.007319185 0.009502266 0.010625023 0.010704412 0.012763591 0.016032708 0.017925842 0.018029031 0.019759159 0.024791202 0.025999553 0.027745989 0.029149150 0.030622183 0.032966442 0.035284094 0.038975710 0.041444871 0.042456558 0.046768597 0.047969281 0.049307510 0.050200301 0.050370417 0.051061581 0.051404457 0.053406856 0.055791132 0.056437676 0.063128921 0.064526856 0.065074496 0.065738014 0.070088765 0.072846975 0.075691546 0.076256497 0.078452933 0.079325332 0.081794625 0.084958875 0.086300211 0.089777411 0.094837000 0.101541621 0.104760009 0.109587521 0.110703497 0.112982580 0.113904548 0.117625431 0.123125826 0.129651562 0.134648234 0.138556988 0.142681676 0.147224741 0.153996991 0.155004202 0.159816513 0.161763477 0.169174062 0.178721554 0.183976912 0.191136471 0.195040188 0.211766655 0.217120252 0.218573774 0.225623823 0.240372879 0.255664521 0.261487383 0.294509048 0.312505170 0.338113665 0.404279535 0.421304645 0.470164822 0.517405244 0.527297370 0.566597820 0.584920248 0.625539786 0.645496981 0.681454124 0.741292547 0.743472349 0.757053843 0.761847182 0.766188824 0.770045581 0.776506497 0.785170447 0.794350662 0.804037339 0.807409390 0.809143145 0.815844647 0.837867095 0.844383135 0.855340041 0.859496316 0.865279661 0.895251083 0.896505232 0.901517040 0.908666890 0.914975977 0.924853078 0.927300700 0.946357514 0.980017874 1.400686973 1.476268380</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="-0.63708782" y3="-2.17080943" z3="3.17726835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44743164" y3="-1.67662784" z3="2.20520623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62084422" y3="-3.26272514" z3="3.00949078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20977194" y3="-1.92292963" z3="3.84323689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95796022" y3="-1.71172811" z3="3.78951733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13682061" y3="-2.23670565" z3="4.74369266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79769439" y3="-2.00463883" z3="3.130895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01809717" y3="-0.20218125" z3="4.032678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97760311" y3="0.32452367" z3="3.0571002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11389872" y3="0.10981814" z3="4.59099449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25774312" y3="0.2400939" z3="4.81965697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16975677" y3="-0.11033362" z3="4.30405476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30157165" y3="1.34191019" z3="4.88231805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27574369" y3="-0.35139866" z3="6.23307899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25415493" y3="-0.29158579" z3="8.5400023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07885791" y3="-0.99808591" z3="8.74696476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26465551" y3="0.46604149" z3="9.35441137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92397314" y3="-1.06263559" z3="8.6313269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81389382" y3="-1.49237886" z3="9.64926393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07861089" y3="-0.35610552" z3="8.50002516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.80106704" y3="-2.17893279" z3="7.59610349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84667606" y3="-1.72705211" z3="6.58922123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.69016525" y3="-2.83336117" z3="7.65994303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47309443" y3="-3.0122029" z3="7.71851802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52201437" y3="-3.47353291" z3="8.72452052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35495924" y3="-2.34598248" z3="7.64718426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.57426924" y3="-4.10392114" z3="6.6546911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55176579" y3="-3.6680449" z3="5.63985933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50512679" y3="-4.69166632" z3="6.75320667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.27828121" y3="-4.80276868" z3="6.72715369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9737303" y3="-1.36953959" z3="6.44504705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53002269" y3="0.34297554" z3="7.20735904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82745242" y3="1.11176052" z3="6.85829915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29882709" y3="2.23907415" z3="7.17715371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21947717" y3="2.80379548" z3="7.41796302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.5892228" y3="1.33158502" z3="6.61686684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65942392" y3="2.84407279" z3="6.51505118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52593585" y3="1.85875819" z3="8.43932511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31015917" y3="2.77177892" z3="9.02955175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16438849" y3="1.22293632" z3="9.08284734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2157523" y3="1.10947453" z3="8.14966746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40407751" y3="0.27759769" z3="7.4449141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.8383635" y3="0.64743504" z3="9.0780311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13292837" y3="2.02744101" z3="7.59454666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29409268" y3="2.71528949" z3="6.5870056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37852745" y3="2.34196899" z3="8.36267469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6371,-2.1708,3.1773;-.4474,-1.6766,2.2052;-.6208,-3.2627,3.0095;.2098,-1.9229,3.8432;-1.958,-1.7117,3.7895;-2.1368,-2.2367,4.7437;-2.7977,-2.0046,3.1309;-2.0181,-.2022,4.0327;-1.9776,.3245,3.0571;-1.1139,.1098,4.591;-3.2577,.2401,4.8197;-4.1698,-.1103,4.3041;-3.3016,1.3419,4.8823;-3.2757,-.3514,6.2331;-2.2542,-.2916,8.54;-3.0789,-.9981,8.747;-2.2647,.466,9.3544;-.924,-1.0626,8.6313;-.8139,-1.4924,9.6493;-.0786,-.3561,8.5;-.8011,-2.1789,7.5961;-.8467,-1.7271,6.5892;-1.6902,-2.8334,7.6599;.4731,-3.0122,7.7185;.522,-3.4735,8.7245;1.355,-2.346,7.6472;.5743,-4.1039,6.6547;.5518,-3.668,5.6399;1.5051,-4.6917,6.7532;-.2783,-4.8028,6.7272;-3.9737,-1.3695,6.445;-2.53,.343,7.2074;-1.8275,1.1118,6.8583;-7.2988,2.2391,7.1772;-8.2195,2.8038,7.418;-7.5892,1.3316,6.6169;-6.6594,2.8441,6.5151;-6.5259,1.8588,8.4393;-6.3102,2.7718,9.0296;-7.1644,1.2229,9.0828;-5.2158,1.1095,8.1497;-5.4041,.2776,7.4449;-4.8384,.6474,9.078;-4.1329,2.0274,7.5945;-4.2941,2.7153,6.587;-3.3785,2.342,8.3627;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724398232559</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">0.000607373244 0.000137526953 0.029623442898 0.008480388273</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">-0.011772012 0.000000128 0.000079714 0.000196671 0.000236931 0.000284012 0.000693830 0.001229641 0.001628375 0.002152062 0.002632457 0.003317976 0.003593414 0.003972217 0.004190993 0.004489804 0.007074346 0.007319379 0.009503219 0.010625667 0.010703840 0.012762909 0.016031572 0.017925273 0.018028472 0.019761185 0.024790629 0.025999088 0.027746336 0.029151681 0.030622448 0.032966263 0.035283885 0.038975765 0.041444990 0.042460838 0.046768539 0.047969991 0.049310686 0.050201041 0.050371656 0.051062155 0.051406716 0.053408536 0.055793586 0.056438371 0.063129274 0.064523570 0.065071331 0.065737805 0.070088631 0.072846638 0.075693830 0.076253101 0.078454076 0.079325856 0.081797253 0.084961371 0.086307846 0.089778315 0.094830362 0.101541825 0.104760010 0.109591386 0.110706199 0.112982943 0.113904274 0.117621911 0.123126655 0.129652947 0.134649140 0.138557033 0.142693748 0.147216725 0.153998554 0.155004382 0.159816592 0.161766824 0.169188123 0.178722168 0.183978431 0.191148435 0.195046221 0.211781836 0.217118699 0.218575127 0.225625486 0.240383438 0.255673723 0.261484126 0.294527414 0.312509167 0.338115257 0.404277901 0.421310582 0.470169899 0.517419254 0.527298363 0.566602957 0.584920295 0.625541457 0.645502595 0.681455517 0.741294469 0.743489401 0.757053921 0.761847757 0.766189829 0.770045888 0.776508653 0.785176888 0.794363169 0.804042626 0.807423869 0.809170818 0.815844580 0.837872991 0.844384661 0.855353295 0.859499343 0.865284794 0.895255429 0.896512301 0.901524213 0.908676985 0.914976245 0.924855308 0.927301205 0.946369754 0.980026002 1.400688646 1.476268806</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="-0.65435293" y3="-2.17566214" z3="3.16362441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47705508" y3="-1.68263916" z3="2.18883896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64258664" y3="-3.26811667" z3="2.99659741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20232558" y3="-1.92888278" z3="3.81793315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96647165" y3="-1.71400201" z3="3.79230119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13504251" y3="-2.23965363" z3="4.74785764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81470318" y3="-2.00429801" z3="3.14352857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02012121" y3="-0.20470703" z3="4.03725501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98107058" y3="0.32278661" z3="3.06202194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11263922" y3="0.10311336" z3="4.59270149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25520979" y3="0.2425136" z3="4.82837116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17063944" y3="-0.10187111" z3="4.31437789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2924952" y3="1.34461781" z3="4.89237673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27341164" y3="-0.35096066" z3="6.24092419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25356772" y3="-0.29584928" z3="8.54833194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0788789" y3="-1.00246492" z3="8.75238761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26547122" y3="0.46028981" z3="9.36408348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92352848" y3="-1.06701841" z3="8.64048955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81639825" y3="-1.50180471" z3="9.65655986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07813531" y3="-0.35959193" z3="8.51538489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79705644" y3="-2.17762373" z3="7.59992553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84117573" y3="-1.72019099" z3="6.59545561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68549649" y3="-2.83342929" z3="7.65838005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47797283" y3="-3.00999923" z3="7.72028712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52512646" y3="-3.47785663" z3="8.72337465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35916185" y3="-2.34207565" z3="7.65524332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58322381" y3="-4.09460424" z3="6.64963164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56109076" y3="-3.65198495" z3="5.6376727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51540406" y3="-4.68086453" z3="6.74546545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26787702" y3="-4.79595118" z3="6.71638332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97332594" y3="-1.36840587" z3="6.45124826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52652119" y3="0.34044747" z3="7.21600492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82374795" y3="1.10970557" z3="6.86890771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29305941" y3="2.23640872" z3="7.15942109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.2163962" y3="2.80058755" z3="7.39104376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.57732397" y3="1.32729353" z3="6.59892447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64877252" y3="2.84084983" z3="6.50159834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53011463" y3="1.86017983" z3="8.42880177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32049785" y3="2.77506927" z3="9.01832914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.172803" y3="1.22475474" z3="9.06854775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21648765" y3="1.11188713" z3="8.15131114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39839484" y3="0.27892974" z3="7.44652373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84567675" y3="0.6514558" z3="9.08318935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13023911" y3="2.03012657" z3="7.60376059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28512306" y3="2.72123761" z3="6.59783618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37640545" y3="2.33871042" z3="8.37467358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6544,-2.1757,3.1636;-.4771,-1.6826,2.1888;-.6426,-3.2681,2.9966;.2023,-1.9289,3.8179;-1.9665,-1.714,3.7923;-2.135,-2.2397,4.7479;-2.8147,-2.0043,3.1435;-2.0201,-.2047,4.0373;-1.9811,.3228,3.062;-1.1126,.1031,4.5927;-3.2552,.2425,4.8284;-4.1706,-.1019,4.3144;-3.2925,1.3446,4.8924;-3.2734,-.351,6.2409;-2.2536,-.2958,8.5483;-3.0789,-1.0025,8.7524;-2.2655,.4603,9.3641;-.9235,-1.067,8.6405;-.8164,-1.5018,9.6566;-.0781,-.3596,8.5154;-.7971,-2.1776,7.5999;-.8412,-1.7202,6.5955;-1.6855,-2.8334,7.6584;.478,-3.01,7.7203;.5251,-3.4779,8.7234;1.3592,-2.3421,7.6552;.5832,-4.0946,6.6496;.5611,-3.652,5.6377;1.5154,-4.6809,6.7455;-.2679,-4.796,6.7164;-3.9733,-1.3684,6.4512;-2.5265,.3404,7.216;-1.8237,1.1097,6.8689;-7.2931,2.2364,7.1594;-8.2164,2.8006,7.391;-7.5773,1.3273,6.5989;-6.6488,2.8408,6.5016;-6.5301,1.8602,8.4288;-6.3205,2.7751,9.0183;-7.1728,1.2248,9.0685;-5.2165,1.1119,8.1513;-5.3984,.2789,7.4465;-4.8457,.6515,9.0832;-4.1302,2.0301,7.6038;-4.2851,2.7212,6.5978;-3.3764,2.3387,8.3747;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724400822434</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">0.000173618065 0.000048629218 0.023165603091 0.008681817384</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002591896182 0.001727930788</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.011636399 -0.000027842 0.000080208 0.000156597 0.000203327 0.000296389 0.000689241 0.001210083 0.001616594 0.002153091 0.002628978 0.003377986 0.003586775 0.003964616 0.004180923 0.004482361 0.007069841 0.007317535 0.009518488 0.010626855 0.010700068 0.012762902 0.016038288 0.017925502 0.018029703 0.019780944 0.024791918 0.025998839 0.027745193 0.029168702 0.030632228 0.032966761 0.035284484 0.038978975 0.041445333 0.042461959 0.046768973 0.047970987 0.049310856 0.050201363 0.050372558 0.051075889 0.051408701 0.053412742 0.055793604 0.056456904 0.063132751 0.064524045 0.065072360 0.065743282 0.070089644 0.072848191 0.075696205 0.076256385 0.078454509 0.079324317 0.081799409 0.084958222 0.086311286 0.089779945 0.094839109 0.101541458 0.104760892 0.109594325 0.110708230 0.112983160 0.113905983 0.117622660 0.123128174 0.129653525 0.134650816 0.138555696 0.142725909 0.147215376 0.153999340 0.155006564 0.159819617 0.161786215 0.169197682 0.178728050 0.183997836 0.191166900 0.195055306 0.211786234 0.217126270 0.218573227 0.225620693 0.240394600 0.255680354 0.261485719 0.294542285 0.312517945 0.338119440 0.404277705 0.421331739 0.470197805 0.517436499 0.527337431 0.566616527 0.584923562 0.625551290 0.645520971 0.681489262 0.741296149 0.743498232 0.757054815 0.761855714 0.766192226 0.770051173 0.776510157 0.785205885 0.794395441 0.804059542 0.807475180 0.809189908 0.815851527 0.837931742 0.844386467 0.855379763 0.859501177 0.865293636 0.895270283 0.896547387 0.901525879 0.908691379 0.914977096 0.924863502 0.927305300 0.946391178 0.980030248 1.400700482 1.476272174</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="-0.6440904" y3="-2.16310232" z3="3.17907046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46445883" y3="-1.67002782" z3="2.20470837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62265845" y3="-3.25587422" z3="3.01382852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2063714" y3="-1.90855156" z3="3.838566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96359124" y3="-1.71066764" z3="3.79896718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13300106" y3="-2.2359238" z3="4.75462986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80603752" y3="-2.00893104" z3="3.14592867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0302062" y3="-0.20112478" z3="4.04081596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.99638662" y3="0.3250138" z3="3.06457388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.12482758" y3="0.11531675" z3="4.59526655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26846237" y3="0.23619219" z3="4.8321184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18156653" y3="-0.11768497" z3="4.32013922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3156608" y3="1.33823692" z3="4.89427759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.28006683" y3="-0.35406968" z3="6.24626879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24728103" y3="-0.29531884" z3="8.54803015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07247636" y3="-1.00044193" z3="8.75777189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25474446" y3="0.46289846" z3="9.36184436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91750101" y3="-1.06737732" z3="8.63612878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80716586" y3="-1.50181601" z3="9.65197297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07212009" y3="-0.36075017" z3="8.50777115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79604825" y3="-2.17810741" z3="7.59534114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84047924" y3="-1.72037937" z3="6.59106648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68659575" y3="-2.83078578" z3="7.65512657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47591071" y3="-3.01548312" z3="7.71275947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52316911" y3="-3.48352631" z3="8.71577242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36024737" y3="-2.35161004" z3="7.6455056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.57302842" y3="-4.10082943" z3="6.64141347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55562915" y3="-3.65705518" z3="5.62974803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50032523" y3="-4.69614648" z3="6.73743368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.28521512" y3="-4.79476374" z3="6.70730162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98331097" y3="-1.36804001" z3="6.46355747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52529131" y3="0.33721692" z3="7.21494785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82307875" y3="1.10442348" z3="6.86238396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.28905824" y3="2.22687186" z3="7.14776817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21520725" y3="2.79065738" z3="7.37010631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.56821183" y3="1.31128272" z3="6.59454694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64342967" y3="2.82718047" z3="6.48720046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53001237" y3="1.86455286" z3="8.42365163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32623398" y3="2.78566111" z3="9.00568348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17277023" y3="1.23169369" z3="9.06682001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21242628" y3="1.11777082" z3="8.15847441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38969484" y3="0.27822951" z3="7.46082961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84314146" y3="0.66703957" z3="9.09648982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12639383" y3="2.03411913" z3="7.60695095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28231259" y3="2.72422856" z3="6.60067995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36743498" y3="2.34025899" z3="8.37364998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6441,-2.1631,3.1791;-.4645,-1.67,2.2047;-.6227,-3.2559,3.0138;.2064,-1.9086,3.8386;-1.9636,-1.7107,3.799;-2.133,-2.2359,4.7546;-2.806,-2.0089,3.1459;-2.0302,-.2011,4.0408;-1.9964,.325,3.0646;-1.1248,.1153,4.5953;-3.2685,.2362,4.8321;-4.1816,-.1177,4.3201;-3.3157,1.3382,4.8943;-3.2801,-.3541,6.2463;-2.2473,-.2953,8.548;-3.0725,-1.0004,8.7578;-2.2547,.4629,9.3618;-.9175,-1.0674,8.6361;-.8072,-1.5018,9.652;-.0721,-.3608,8.5078;-.796,-2.1781,7.5953;-.8405,-1.7204,6.5911;-1.6866,-2.8308,7.6551;.4759,-3.0155,7.7128;.5232,-3.4835,8.7158;1.3602,-2.3516,7.6455;.573,-4.1008,6.6414;.5556,-3.6571,5.6297;1.5003,-4.6961,6.7374;-.2852,-4.7948,6.7073;-3.9833,-1.368,6.4636;-2.5253,.3372,7.2149;-1.8231,1.1044,6.8624;-7.2891,2.2269,7.1478;-8.2152,2.7907,7.3701;-7.5682,1.3113,6.5945;-6.6434,2.8272,6.4872;-6.53,1.8646,8.4237;-6.3262,2.7857,9.0057;-7.1728,1.2317,9.0668;-5.2124,1.1178,8.1585;-5.3897,.2782,7.4608;-4.8431,.667,9.0965;-4.1264,2.0341,7.607;-4.2823,2.7242,6.6007;-3.3674,2.3403,8.3736;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724395993949</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">0.000644100835 0.000181232386 0.021670009505 0.008680021340</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">-0.011611036 -0.000030011 0.000072546 0.000177923 0.000253221 0.000294119 0.000690143 0.001211426 0.001619347 0.002155525 0.002631845 0.003432833 0.003583914 0.003972891 0.004190578 0.004490119 0.007071197 0.007318764 0.009518550 0.010627108 0.010700160 0.012763310 0.016040835 0.017926031 0.018030374 0.019780408 0.024792430 0.025998626 0.027747840 0.029168319 0.030632506 0.032966590 0.035285150 0.038979042 0.041445290 0.042461349 0.046769917 0.047974092 0.049312185 0.050201482 0.050372693 0.051076148 0.051408676 0.053413441 0.055792434 0.056462113 0.063132770 0.064523936 0.065063038 0.065742948 0.070089488 0.072847859 0.075698785 0.076253438 0.078454010 0.079323983 0.081800109 0.084959415 0.086314450 0.089779818 0.094843636 0.101541405 0.104760595 0.109596954 0.110709654 0.112983410 0.113905796 0.117622108 0.123128348 0.129654249 0.134652251 0.138555387 0.142737710 0.147215582 0.154000890 0.155007402 0.159820113 0.161788515 0.169211947 0.178728192 0.184002122 0.191169260 0.195065565 0.211791298 0.217130926 0.218573971 0.225622971 0.240405373 0.255688279 0.261486160 0.294579443 0.312526710 0.338124419 0.404276627 0.421345170 0.470213437 0.517446637 0.527337842 0.566617245 0.584925001 0.625551410 0.645535941 0.681493077 0.741298445 0.743512026 0.757055250 0.761857188 0.766194569 0.770053663 0.776510570 0.785205964 0.794418721 0.804066055 0.807495161 0.809200157 0.815851982 0.837932455 0.844392208 0.855381778 0.859504679 0.865306506 0.895271298 0.896567594 0.901530520 0.908695012 0.914978266 0.924862893 0.927305315 0.946403285 0.980030986 1.400700793 1.476276139</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="-0.65449474" y3="-2.17692604" z3="3.16616724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47753955" y3="-1.68469293" z3="2.19089003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64182704" y3="-3.26957204" z3="3.000341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20191581" y3="-1.92882639" z3="3.82023616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96691549" y3="-1.71565034" z3="3.79436406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13500973" y3="-2.24062042" z3="4.75040169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81506888" y3="-2.00705095" z3="3.14591859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02145815" y3="-0.20608151" z3="4.03792973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98307857" y3="0.32063688" z3="3.0622114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11387383" y3="0.10268114" z3="4.5928624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25650096" y3="0.24104181" z3="4.82906583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17194274" y3="-0.10373606" z3="4.31534308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29399079" y3="1.3431713" z3="4.89260292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27432676" y3="-0.35211834" z3="6.24182762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25330962" y3="-0.29737423" z3="8.54860308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07835033" y3="-1.00438958" z3="8.75239177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26571404" y3="0.4585833" z3="9.36451075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92289944" y3="-1.06785393" z3="8.64077401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81607974" y3="-1.50370323" z3="9.65640336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07788565" y3="-0.35982703" z3="8.51691739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79533747" y3="-2.17706033" z3="7.59891072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83849606" y3="-1.71833045" z3="6.59500347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68385244" y3="-2.83284526" z3="7.65560672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47940956" y3="-3.00975458" z3="7.71927348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52522573" y3="-3.47938075" z3="8.72158974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36090853" y3="-2.34194823" z3="7.65642515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.5854808" y3="-4.09250537" z3="6.64664136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56654611" y3="-3.64761066" z3="5.63558254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51654011" y3="-4.68085604" z3="6.74341981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26729872" y3="-4.79253761" z3="6.70995971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97500569" y3="-1.36910603" z3="6.45255291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5262316" y3="0.33864057" z3="7.21618403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82386876" y3="1.10815999" z3="6.86895041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29300286" y3="2.23993007" z3="7.15859462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21650314" y3="2.80390455" z3="7.39034029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.5769215" y3="1.33185594" z3="6.59608332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6479054" y3="2.84544502" z3="6.50249101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53145284" y3="1.86098323" z3="8.42793481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32212667" y3="2.77473789" z3="9.01933896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17485366" y3="1.22437166" z3="9.06602752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21770901" y3="1.11259873" z3="8.15052686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39948158" y3="0.28068443" z3="7.44483316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84738894" y3="0.65126622" z3="9.08237104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13107938" y3="2.03128293" z3="7.60468703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28466103" y3="2.72297989" z3="6.59916356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37655265" y3="2.337859" z3="8.37563393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6545,-2.1769,3.1662;-.4775,-1.6847,2.1909;-.6418,-3.2696,3.0003;.2019,-1.9288,3.8202;-1.9669,-1.7157,3.7944;-2.135,-2.2406,4.7504;-2.8151,-2.0071,3.1459;-2.0215,-.2061,4.0379;-1.9831,.3206,3.0622;-1.1139,.1027,4.5929;-3.2565,.241,4.8291;-4.1719,-.1037,4.3153;-3.294,1.3432,4.8926;-3.2743,-.3521,6.2418;-2.2533,-.2974,8.5486;-3.0784,-1.0044,8.7524;-2.2657,.4586,9.3645;-.9229,-1.0679,8.6408;-.8161,-1.5037,9.6564;-.0779,-.3598,8.5169;-.7953,-2.1771,7.5989;-.8385,-1.7183,6.595;-1.6839,-2.8328,7.6556;.4794,-3.0098,7.7193;.5252,-3.4794,8.7216;1.3609,-2.3419,7.6564;.5855,-4.0925,6.6466;.5665,-3.6476,5.6356;1.5165,-4.6809,6.7434;-.2673,-4.7925,6.71;-3.975,-1.3691,6.4526;-2.5262,.3386,7.2162;-1.8239,1.1082,6.869;-7.293,2.2399,7.1586;-8.2165,2.8039,7.3903;-7.5769,1.3319,6.5961;-6.6479,2.8454,6.5025;-6.5315,1.861,8.4279;-6.3221,2.7747,9.0193;-7.1749,1.2244,9.066;-5.2177,1.1126,8.1505;-5.3995,.2807,7.4448;-4.8474,.6513,9.0824;-4.1311,2.0313,7.6047;-4.2847,2.723,6.5992;-3.3766,2.3379,8.3756;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724400968916</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">0.000164134228 0.000035995278 0.015628689781 0.004389548553</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002741658499 0.001827772333</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.011269990 0.000006203 0.000052431 0.000098726 0.000193559 0.000227487 0.000686129 0.001199020 0.001582080 0.002163691 0.002600059 0.003452644 0.003569821 0.003965694 0.004192180 0.004454849 0.007065658 0.007315878 0.009530943 0.010628006 0.010694363 0.012762327 0.016043917 0.017930308 0.018031403 0.019800947 0.024793365 0.025997732 0.027748735 0.029184303 0.030646479 0.032966528 0.035286651 0.038981726 0.041446947 0.042467274 0.046770802 0.047981521 0.049312109 0.050202105 0.050373606 0.051083978 0.051408874 0.053422689 0.055802312 0.056492265 0.063132827 0.064523845 0.065063936 0.065748391 0.070090969 0.072849435 0.075703280 0.076267731 0.078456221 0.079322292 0.081802955 0.084958432 0.086318369 0.089783309 0.094878779 0.101541870 0.104760905 0.109612785 0.110715974 0.112985843 0.113908128 0.117626643 0.123129411 0.129656333 0.134654732 0.138555449 0.142778396 0.147229511 0.154000981 0.155012889 0.159822210 0.161810371 0.169281758 0.178743116 0.184030482 0.191193750 0.195075494 0.211819979 0.217132868 0.218582343 0.225619597 0.240436509 0.255696676 0.261515856 0.294608960 0.312535768 0.338135677 0.404280640 0.421363739 0.470248937 0.517482866 0.527387534 0.566631022 0.584928048 0.625567160 0.645606198 0.681543911 0.741302429 0.743538807 0.757055942 0.761858732 0.766196900 0.770058030 0.776513919 0.785239126 0.794573136 0.804073924 0.807564983 0.809229111 0.815853102 0.838003253 0.844397883 0.855420402 0.859507790 0.865315233 0.895335598 0.896707128 0.901546174 0.908706278 0.914980995 0.924884144 0.927309015 0.946541904 0.980038821 1.400708794 1.476289011</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="-0.65166434" y3="-2.17900094" z3="3.17131233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47502204" y3="-1.68769873" z3="2.19552358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63643123" y3="-3.27197447" z3="3.00703725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20380506" y3="-1.92821564" z3="3.82582024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9657074" y3="-1.71986583" z3="3.79783144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13273192" y3="-2.24318707" z3="4.75494809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81262147" y3="-2.01515482" z3="3.14965768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0244729" y3="-0.20999354" z3="4.03792398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98823935" y3="0.31449145" z3="3.0609319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11756104" y3="0.10272363" z3="4.59146908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26009637" y3="0.2357219" z3="4.82906095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17517905" y3="-0.11149856" z3="4.3162455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2993773" y3="1.33796866" z3="4.89092542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27615291" y3="-0.35580564" z3="6.24263292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25301447" y3="-0.2989972" z3="8.54809016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07795401" y3="-1.00611692" z3="8.7524518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26550486" y3="0.45766983" z3="9.36348273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92231195" y3="-1.06931407" z3="8.64075417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81707065" y3="-1.50752889" z3="9.65555813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07707852" y3="-0.36080352" z3="8.51994831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79272624" y3="-2.17601006" z3="7.59634552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83146056" y3="-1.71420651" z3="6.59364483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68263171" y3="-2.83045925" z3="7.64784619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48038893" y3="-3.01089981" z3="7.71903323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52065802" y3="-3.48570636" z3="8.71917476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36288925" y3="-2.34377225" z3="7.66414445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59099073" y3="-4.08803932" z3="6.64146508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5765082" y3="-3.63838282" z3="5.63247601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52137757" y3="-4.67632118" z3="6.73958507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26155132" y3="-4.78825055" z3="6.69728503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97636291" y3="-1.37287769" z3="6.45493372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52645669" y3="0.33537947" z3="7.21506364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82551578" y3="1.10572198" z3="6.86680436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29400759" y3="2.25113192" z3="7.16174413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21652696" y3="2.81492564" z3="7.39719169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.57938605" y3="1.34748463" z3="6.59317545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.6481401" y3="2.86017062" z3="6.50958352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53332388" y3="1.86254402" z3="8.42884527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32234582" y3="2.77217774" z3="9.02618733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17820698" y3="1.22327191" z3="9.06254855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2211152" y3="1.11346755" z3="8.14700944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40444764" y3="0.28452219" z3="7.43800575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85078483" y3="0.64739816" z3="9.07619905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13384718" y3="2.03262062" z3="7.6039738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28496576" y3="2.72484144" z3="6.59877699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37859157" y3="2.33630455" z3="8.37523971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6517,-2.179,3.1713;-.475,-1.6877,2.1955;-.6364,-3.272,3.007;.2038,-1.9282,3.8258;-1.9657,-1.7199,3.7978;-2.1327,-2.2432,4.7549;-2.8126,-2.0152,3.1497;-2.0245,-.21,4.0379;-1.9882,.3145,3.0609;-1.1176,.1027,4.5915;-3.2601,.2357,4.8291;-4.1752,-.1115,4.3162;-3.2994,1.338,4.8909;-3.2762,-.3558,6.2426;-2.253,-.299,8.5481;-3.078,-1.0061,8.7525;-2.2655,.4577,9.3635;-.9223,-1.0693,8.6408;-.8171,-1.5075,9.6556;-.0771,-.3608,8.5199;-.7927,-2.176,7.5963;-.8315,-1.7142,6.5936;-1.6826,-2.8305,7.6478;.4804,-3.0109,7.719;.5207,-3.4857,8.7192;1.3629,-2.3438,7.6641;.591,-4.088,6.6415;.5765,-3.6384,5.6325;1.5214,-4.6763,6.7396;-.2616,-4.7883,6.6973;-3.9764,-1.3729,6.4549;-2.5265,.3354,7.2151;-1.8255,1.1057,6.8668;-7.294,2.2511,7.1617;-8.2165,2.8149,7.3972;-7.5794,1.3475,6.5932;-6.6481,2.8602,6.5096;-6.5333,1.8625,8.4288;-6.3223,2.7722,9.0262;-7.1782,1.2233,9.0625;-5.2211,1.1135,8.147;-5.4044,.2845,7.438;-4.8508,.6474,9.0762;-4.1338,2.0326,7.604;-4.285,2.7248,6.5988;-3.3786,2.3363,8.3752;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724399728610</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">0.000322362944 0.000093604432 0.023605366755 0.006414619407</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">-0.010754017 -0.000026073 0.000001169 0.000143175 0.000151475 0.000280875 0.000687716 0.001166026 0.001554063 0.002119155 0.002567010 0.003417675 0.003584685 0.003969086 0.004178935 0.004455366 0.007061481 0.007318305 0.009526257 0.010627059 0.010696774 0.012755214 0.016045222 0.017934853 0.018027489 0.019808165 0.024793342 0.025997535 0.027749644 0.029181895 0.030652870 0.032966611 0.035286751 0.038981437 0.041449569 0.042476245 0.046770147 0.047994488 0.049315757 0.050202092 0.050374415 0.051106116 0.051412122 0.053426750 0.055826413 0.056493450 0.063130780 0.064528729 0.065077554 0.065749181 0.070091091 0.072854299 0.075707872 0.076282393 0.078459760 0.079323325 0.081804461 0.084961398 0.086320974 0.089787611 0.094944449 0.101542226 0.104761183 0.109633264 0.110721984 0.112986035 0.113908829 0.117642003 0.123130772 0.129657744 0.134662687 0.138558919 0.142823225 0.147233405 0.154002789 0.155018598 0.159823550 0.161815794 0.169346228 0.178755011 0.184037628 0.191261158 0.195095659 0.211833862 0.217137493 0.218592171 0.225635553 0.240449342 0.255719229 0.261531196 0.294703325 0.312543328 0.338169216 0.404280605 0.421402688 0.470272443 0.517531535 0.527433055 0.566650364 0.584936612 0.625571708 0.645794606 0.681553197 0.741306968 0.743572758 0.757056536 0.761864658 0.766200513 0.770070560 0.776514500 0.785244613 0.794597435 0.804112033 0.807622199 0.809238831 0.815854920 0.838018410 0.844411021 0.855496364 0.859509384 0.865360964 0.895396450 0.896997598 0.901550435 0.908716008 0.914984689 0.924913047 0.927313695 0.946916146 0.980050884 1.400719933 1.476295485</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="-0.66211937" y3="-2.191565" z3="3.16441765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.48364058" y3="-1.70172763" z3="2.18825806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6571838" y3="-3.2844693" z3="2.99996464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.19724178" y3="-1.94869368" z3="3.81651907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.97025612" y3="-1.72085575" z3="3.79449009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.14024692" y3="-2.24352077" z3="4.75139284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82143551" y3="-2.00745632" z3="3.14802696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01474813" y3="-0.2106973" z3="4.03639093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97222449" y3="0.31470342" z3="3.06013088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.10548324" y3="0.09260539" z3="4.59155932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24722997" y3="0.24595251" z3="4.82638297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16473236" y3="-0.09081759" z3="4.31103284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.27577193" y3="1.34826943" z3="4.8903718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27089236" y3="-0.34921427" z3="6.23825153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25738154" y3="-0.29971712" z3="8.54819256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08195843" y3="-1.00879619" z3="8.74681741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27404052" y3="0.45382825" z3="9.36635861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92598096" y3="-1.06816147" z3="8.64270728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82154055" y3="-1.50633163" z3="9.65755705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08181802" y3="-0.35833443" z3="8.52322389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79326779" y3="-2.17457375" z3="7.59846152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83448339" y3="-1.71354248" z3="6.59555976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68060774" y3="-2.83227098" z3="7.65106822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48277429" y3="-3.00491501" z3="7.72072633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52615328" y3="-3.477289" z3="8.7217736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36286783" y3="-2.33497876" z3="7.66292864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59514505" y3="-4.08414766" z3="6.64543911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57977304" y3="-3.6363622" z3="5.63573685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52662725" y3="-4.67109039" z3="6.74443505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.25647119" y3="-4.78568961" z3="6.70293643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97145186" y3="-1.36748178" z3="6.44378888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52638001" y3="0.33936466" z3="7.21656326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8241435" y3="1.11102469" z3="6.87370321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29637349" y3="2.24984876" z3="7.16572484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21903195" y3="2.81216847" z3="7.40390339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58138535" y3="1.34769681" z3="6.59437361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65141807" y3="2.86105478" z3="6.51509505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53434953" y3="1.85772279" z3="8.43079394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32275162" y3="2.76542795" z3="9.03057451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17831951" y3="1.21649497" z3="9.06359981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22216894" y3="1.10952916" z3="8.14566567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40575558" y3="0.28359213" z3="7.43401933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.85112005" y3="0.64111608" z3="9.07389971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13583181" y3="2.0314419" z3="7.60526134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28746834" y3="2.72512228" z3="6.60117032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3830868" y3="2.33619185" z3="8.37863949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6621,-2.1916,3.1644;-.4836,-1.7017,2.1883;-.6572,-3.2845,3;.1972,-1.9487,3.8165;-1.9703,-1.7209,3.7945;-2.1402,-2.2435,4.7514;-2.8214,-2.0075,3.148;-2.0147,-.2107,4.0364;-1.9722,.3147,3.0601;-1.1055,.0926,4.5916;-3.2472,.246,4.8264;-4.1647,-.0908,4.311;-3.2758,1.3483,4.8904;-3.2709,-.3492,6.2383;-2.2574,-.2997,8.5482;-3.082,-1.0088,8.7468;-2.274,.4538,9.3664;-.926,-1.0682,8.6427;-.8215,-1.5063,9.6576;-.0818,-.3583,8.5232;-.7933,-2.1746,7.5985;-.8345,-1.7135,6.5956;-1.6806,-2.8323,7.6511;.4828,-3.0049,7.7207;.5262,-3.4773,8.7218;1.3629,-2.335,7.6629;.5951,-4.0841,6.6454;.5798,-3.6364,5.6357;1.5266,-4.6711,6.7444;-.2565,-4.7857,6.7029;-3.9715,-1.3675,6.4438;-2.5264,.3394,7.2166;-1.8241,1.111,6.8737;-7.2964,2.2498,7.1657;-8.219,2.8122,7.4039;-7.5814,1.3477,6.5944;-6.6514,2.8611,6.5151;-6.5343,1.8577,8.4308;-6.3228,2.7654,9.0306;-7.1783,1.2165,9.0636;-5.2222,1.1095,8.1457;-5.4058,.2836,7.434;-4.8511,.6411,9.0739;-4.1358,2.0314,7.6053;-4.2875,2.7251,6.6012;-3.3831,2.3362,8.3786;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724399774331</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">0.000606255745 0.000095529197 0.019150898601 0.006029949997</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">-0.010524446 0.000015279 0.000066075 0.000132989 0.000238767 0.000392721 0.000685106 0.001155661 0.001509198 0.002125948 0.002540434 0.003427155 0.003584679 0.003969614 0.004193445 0.004450820 0.007059408 0.007328998 0.009524530 0.010630038 0.010697961 0.012751010 0.016048838 0.017939753 0.018026687 0.019819751 0.024792064 0.025997499 0.027750588 0.029186370 0.030657305 0.032965766 0.035286071 0.038981569 0.041449955 0.042476445 0.046770534 0.048015163 0.049316118 0.050203477 0.050375823 0.051108810 0.051415713 0.053430095 0.055840832 0.056500019 0.063130500 0.064536054 0.065095345 0.065752428 0.070091770 0.072857392 0.075706991 0.076288919 0.078465635 0.079324180 0.081804623 0.084958824 0.086340823 0.089793857 0.095036405 0.101542293 0.104761720 0.109642593 0.110725782 0.112986265 0.113909308 0.117662678 0.123131747 0.129658322 0.134663153 0.138562617 0.142840288 0.147241828 0.154005706 0.155023940 0.159823920 0.161818685 0.169406515 0.178770182 0.184045669 0.191325036 0.195098820 0.211838735 0.217143833 0.218604167 0.225659348 0.240454863 0.255720190 0.261542844 0.294746268 0.312546775 0.338182944 0.404282357 0.421434236 0.470280689 0.517590675 0.527507846 0.566660666 0.584938722 0.625575905 0.646006679 0.681561537 0.741309086 0.743597452 0.757056813 0.761866362 0.766201588 0.770074403 0.776516005 0.785254105 0.794613670 0.804120198 0.807638661 0.809256299 0.815855215 0.838035729 0.844413889 0.855581798 0.859511835 0.865372415 0.895452670 0.897303198 0.901554483 0.908720487 0.914987898 0.924978117 0.927323754 0.947342292 0.980058270 1.400773774 1.476301390</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="-0.65061693" y3="-2.17828284" z3="3.16731428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47082123" y3="-1.68609869" z3="2.19250475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6380329" y3="-3.27091666" z3="3.00140862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20414004" y3="-1.93060379" z3="3.8236386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96450225" y3="-1.71667366" z3="3.79224638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13523705" y3="-2.24164244" z3="4.74782214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81099846" y3="-2.0078577" z3="3.14160809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01946545" y3="-0.20720036" z3="4.03586923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97983704" y3="0.31963323" z3="3.0602784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11277882" y3="0.1016764" z3="4.59202669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25558914" y3="0.23961039" z3="4.82554446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17032191" y3="-0.10543845" z3="4.31076235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2934499" y3="1.34172324" z3="4.88907322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27459898" y3="-0.35360449" z3="6.23825935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25577524" y3="-0.29811117" z3="8.54597389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08033442" y3="-1.00592919" z3="8.7489143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26952498" y3="0.45767279" z3="9.36203725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92478609" y3="-1.06748161" z3="8.63927484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81801676" y3="-1.50221229" z3="9.65540849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08027665" y3="-0.35889286" z3="8.5150347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79573584" y3="-2.17782194" z3="7.59874691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83977434" y3="-1.72055898" z3="6.59419345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.6831344" y3="-2.83500473" z3="7.65651789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48043094" y3="-3.00818598" z3="7.72018168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52751512" y3="-3.47558852" z3="8.72349751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36071896" y3="-2.33900775" z3="7.6555325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58790861" y3="-4.09308921" z3="6.64986807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56726807" y3="-3.65060306" z3="5.6377674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52022796" y3="-4.67931917" z3="6.74727349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26337084" y3="-4.79474842" z3="6.71547252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97390167" y3="-1.37162403" z3="6.44805766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52832888" y3="0.33813081" z3="7.21356808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8260326" y3="1.10798373" z3="6.86693052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29639436" y3="2.24845259" z3="7.16834193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21712168" y3="2.81415252" z3="7.40679488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58563068" y3="1.34397307" z3="6.60270338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65241263" y3="2.85510959" z3="6.5122181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53068551" y3="1.86096988" z3="8.43260676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31642236" y3="2.77096756" z3="9.0279349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17328691" y3="1.22299592" z3="9.06998241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22002926" y3="1.1105946" z3="8.14625836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40638792" y3="0.28234905" z3="7.43730538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84737575" y3="0.64410906" z3="9.07441069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13357633" y3="2.02924415" z3="7.60032655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.2874752" y3="2.72050278" z3="6.59447893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38013716" y3="2.33710286" z3="8.37191828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6506,-2.1783,3.1673;-.4708,-1.6861,2.1925;-.638,-3.2709,3.0014;.2041,-1.9306,3.8236;-1.9645,-1.7167,3.7922;-2.1352,-2.2416,4.7478;-2.811,-2.0079,3.1416;-2.0195,-.2072,4.0359;-1.9798,.3196,3.0603;-1.1128,.1017,4.592;-3.2556,.2396,4.8255;-4.1703,-.1054,4.3108;-3.2934,1.3417,4.8891;-3.2746,-.3536,6.2383;-2.2558,-.2981,8.546;-3.0803,-1.0059,8.7489;-2.2695,.4577,9.362;-.9248,-1.0675,8.6393;-.818,-1.5022,9.6554;-.0803,-.3589,8.515;-.7957,-2.1778,7.5987;-.8398,-1.7206,6.5942;-1.6831,-2.835,7.6565;.4804,-3.0082,7.7202;.5275,-3.4756,8.7235;1.3607,-2.339,7.6555;.5879,-4.0931,6.6499;.5673,-3.6506,5.6378;1.5202,-4.6793,6.7473;-.2634,-4.7947,6.7155;-3.9739,-1.3716,6.4481;-2.5283,.3381,7.2136;-1.826,1.108,6.8669;-7.2964,2.2485,7.1683;-8.2171,2.8142,7.4068;-7.5856,1.344,6.6027;-6.6524,2.8551,6.5122;-6.5307,1.861,8.4326;-6.3164,2.771,9.0279;-7.1733,1.223,9.07;-5.22,1.1106,8.1463;-5.4064,.2823,7.4373;-4.8474,.6441,9.0744;-4.1336,2.0292,7.6003;-4.2875,2.7205,6.5945;-3.3801,2.3371,8.3719;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724401058294</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">0.000098802657 0.000029273282 0.026880457878 0.006766900863</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004554533386 0.003036355591</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.010131939 -0.000050296 0.000062534 0.000142981 0.000272796 0.000295845 0.000683395 0.001132509 0.001478927 0.002091002 0.002505162 0.003408368 0.003624057 0.003971920 0.004192364 0.004418355 0.007060191 0.007326663 0.009525139 0.010632792 0.010696964 0.012753353 0.016054843 0.017941683 0.018030882 0.019835448 0.024792131 0.025997263 0.027753101 0.029194200 0.030661181 0.032967737 0.035285833 0.038982172 0.041448629 0.042471028 0.046768934 0.048016583 0.049321230 0.050204520 0.050376142 0.051115009 0.051420992 0.053431329 0.055841011 0.056504445 0.063132572 0.064518908 0.065098563 0.065755257 0.070091678 0.072858820 0.075712879 0.076287303 0.078466637 0.079325379 0.081810350 0.084956182 0.086357414 0.089791758 0.095025157 0.101542949 0.104762536 0.109644279 0.110726994 0.112987826 0.113909727 0.117654439 0.123133809 0.129658931 0.134665002 0.138564980 0.142846595 0.147230613 0.154009240 0.155026038 0.159826703 0.161830158 0.169410479 0.178772528 0.184055161 0.191330234 0.195104393 0.211840318 0.217145163 0.218602356 0.225665532 0.240452058 0.255720213 0.261534266 0.294764554 0.312554445 0.338193587 0.404279352 0.421452657 0.470301465 0.517598910 0.527519482 0.566679888 0.584940168 0.625582836 0.646015511 0.681572764 0.741310038 0.743601909 0.757057517 0.761866528 0.766203955 0.770080411 0.776516486 0.785271205 0.794622736 0.804134876 0.807645935 0.809275373 0.815856900 0.838060446 0.844419421 0.855586816 0.859514240 0.865388025 0.895456185 0.897305979 0.901558244 0.908725395 0.914993197 0.924978329 0.927327951 0.947349739 0.980060209 1.400770125 1.476311187</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="-0.63671318" y3="-2.17602017" z3="3.18043977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.44394077" y3="-1.68010529" z3="2.21002282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62289414" y3="-3.26806246" z3="3.01047201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20984497" y3="-1.93192619" z3="3.84926483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.9583287" y3="-1.71573396" z3="3.79001587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13978259" y3="-2.24137397" z3="4.74328683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.79698241" y3="-2.00710885" z3="3.12914656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01742369" y3="-0.2063968" z3="4.03424283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97509214" y3="0.32121305" z3="3.05921213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11353817" y3="0.10410742" z3="4.59417367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25769131" y3="0.23657348" z3="4.81981806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16978222" y3="-0.11281857" z3="4.30305583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30032212" y3="1.33866911" z3="4.88262825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27733061" y3="-0.35514357" z3="6.23313575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25791451" y3="-0.29625268" z3="8.54071051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08222301" y3="-1.00382243" z3="8.74560093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27042555" y3="0.460369" z3="9.35600177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92691029" y3="-1.06575132" z3="8.63326555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.818306" y3="-1.49761274" z3="9.65045131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08243504" y3="-0.35772299" z3="8.50544493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79987911" y3="-2.17931269" z3="7.59585186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84663326" y3="-1.7252359" z3="6.58996064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68675815" y3="-2.83695808" z3="7.65795425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47721124" y3="-3.00858015" z3="7.71668561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52750932" y3="-3.4725951" z3="8.7214847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35693727" y3="-2.33898614" z3="7.64732945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58281001" y3="-4.09694061" z3="6.64976593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.55708496" y3="-3.6580225" z3="5.63617339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51690853" y3="-4.68011433" z3="6.74569958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26604311" y3="-4.80063002" z3="6.72108147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97494451" y3="-1.37373458" z3="6.44401143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53250644" y3="0.3392906" z3="7.20825333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82918339" y3="1.107437" z3="6.85990058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30156035" y3="2.25030526" z3="7.1814439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21858159" y3="2.81939731" z3="7.42626583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.59849888" y3="1.34526287" z3="6.62026924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66099336" y3="2.85325596" z3="6.51855736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52665056" y3="1.86328987" z3="8.44021561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30578643" y3="2.77331605" z3="9.03270476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16538649" y3="1.22738699" z3="9.08382242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21926302" y3="1.11014575" z3="8.14487338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41196671" y3="0.28272209" z3="7.4366348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84152726" y3="0.64299134" z3="9.07079757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13442533" y3="2.02678545" z3="7.59196979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29259826" y3="2.71470399" z3="6.58412598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38105242" y3="2.34019568" z3="8.36166519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6367,-2.176,3.1804;-.4439,-1.6801,2.21;-.6229,-3.2681,3.0105;.2098,-1.9319,3.8493;-1.9583,-1.7157,3.79;-2.1398,-2.2414,4.7433;-2.797,-2.0071,3.1291;-2.0174,-.2064,4.0342;-1.9751,.3212,3.0592;-1.1135,.1041,4.5942;-3.2577,.2366,4.8198;-4.1698,-.1128,4.3031;-3.3003,1.3387,4.8826;-3.2773,-.3551,6.2331;-2.2579,-.2963,8.5407;-3.0822,-1.0038,8.7456;-2.2704,.4604,9.356;-.9269,-1.0658,8.6333;-.8183,-1.4976,9.6505;-.0824,-.3577,8.5054;-.7999,-2.1793,7.5959;-.8466,-1.7252,6.59;-1.6868,-2.837,7.658;.4772,-3.0086,7.7167;.5275,-3.4726,8.7215;1.3569,-2.339,7.6473;.5828,-4.0969,6.6498;.5571,-3.658,5.6362;1.5169,-4.6801,6.7457;-.266,-4.8006,6.7211;-3.9749,-1.3737,6.444;-2.5325,.3393,7.2083;-1.8292,1.1074,6.8599;-7.3016,2.2503,7.1814;-8.2186,2.8194,7.4263;-7.5985,1.3453,6.6203;-6.661,2.8533,6.5186;-6.5267,1.8633,8.4402;-6.3058,2.7733,9.0327;-7.1654,1.2274,9.0838;-5.2193,1.1101,8.1449;-5.412,.2827,7.4366;-4.8415,.643,9.0708;-4.1344,2.0268,7.592;-4.2926,2.7147,6.5841;-3.3811,2.3402,8.3617;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724398898287</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">0.000310553853 0.000090417352 0.030546241109 0.008631796877</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">-0.010044048 -0.000041303 0.000092187 0.000151792 0.000259573 0.000437587 0.000693066 0.001150537 0.001401202 0.002028872 0.002460583 0.003375574 0.003643035 0.003967170 0.004163830 0.004406825 0.007061012 0.007328390 0.009528756 0.010632494 0.010696220 0.012758267 0.016055019 0.017940604 0.018029134 0.019838701 0.024791607 0.025997320 0.027753077 0.029195130 0.030657057 0.032967120 0.035285475 0.038982102 0.041448756 0.042459857 0.046769359 0.048020077 0.049324671 0.050204837 0.050376564 0.051115968 0.051420368 0.053432519 0.055841545 0.056502947 0.063132958 0.064518491 0.065099699 0.065756885 0.070092019 0.072859230 0.075715175 0.076285331 0.078465494 0.079326398 0.081814316 0.084956431 0.086357098 0.089791382 0.095019883 0.101543978 0.104762180 0.109642322 0.110725174 0.112993976 0.113909701 0.117649757 0.123134332 0.129659296 0.134664169 0.138565493 0.142848078 0.147214789 0.154013532 0.155026291 0.159825948 0.161834275 0.169412733 0.178772220 0.184055968 0.191317572 0.195105037 0.211850160 0.217145181 0.218601498 0.225673144 0.240459149 0.255718251 0.261532599 0.294770544 0.312557595 0.338190592 0.404273121 0.421456798 0.470304125 0.517598001 0.527519329 0.566684288 0.584940201 0.625584487 0.646018363 0.681573697 0.741311310 0.743611747 0.757057248 0.761866525 0.766204241 0.770081343 0.776517670 0.785276667 0.794615723 0.804136073 0.807647742 0.809281036 0.815857431 0.838062804 0.844420442 0.855590398 0.859518579 0.865388539 0.895454224 0.897306432 0.901563495 0.908725765 0.914997979 0.924979158 0.927328983 0.947349997 0.980061452 1.400748824 1.476312089</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="-0.64047289" y3="-2.17771413" z3="3.16780351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46236835" y3="-1.68755307" z3="2.19183398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62206392" y3="-3.2705019" z3="3.00488552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.21218945" y3="-1.92352517" z3="3.8238153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.95696571" y3="-1.72080416" z3="3.79062498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12618691" y3="-2.24428975" z3="4.74712327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.801396" y3="-2.01745345" z3="3.13996424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0191805" y3="-0.21108288" z3="4.03116903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98075352" y3="0.31386338" z3="3.05456187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11469194" y3="0.10314689" z3="4.58772835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25847101" y3="0.23137259" z3="4.81844536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17064923" y3="-0.1179536" z3="4.30220155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30103927" y3="1.33329486" z3="4.88115983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27780375" y3="-0.3611883" z3="6.23157572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26218285" y3="-0.30277433" z3="8.5404742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08596308" y3="-1.01208694" z3="8.74155058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2793711" y3="0.45327467" z3="9.35629804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93008461" y3="-1.06984442" z3="8.6382253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82603492" y3="-1.50380154" z3="9.65500466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08617571" y3="-0.35995704" z3="8.51646309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79524609" y3="-2.18074302" z3="7.59881104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83708931" y3="-1.72428312" z3="6.59384158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68123368" y3="-2.84001306" z3="7.65425796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48264003" y3="-3.0077066" z3="7.7250261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52670746" y3="-3.47575768" z3="8.72808578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36111177" y3="-2.33597296" z3="7.66497298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59857289" y3="-4.09121183" z3="6.6542687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.58123023" y3="-3.64791495" z3="5.64260111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53240216" y3="-4.67407621" z3="6.75542914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.25023061" y3="-4.79587246" z3="6.71510169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97500211" y3="-1.38062596" z3="6.44104866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.53330684" y3="0.33242684" z3="7.20720269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83090147" y3="1.10225738" z3="6.86056676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.30369558" y3="2.27244136" z3="7.18980525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21659855" y3="2.84435789" z3="7.44342039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.60743267" y3="1.37580911" z3="6.61864202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66148014" y3="2.87918412" z3="6.53223341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52838301" y3="1.86579241" z3="8.44233609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30130025" y3="2.76739654" z3="9.04547922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16949284" y3="1.22615297" z3="9.07945482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22583373" y3="1.10870283" z3="8.13596199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4240668" y3="0.28895513" z3="7.42023208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84805944" y3="0.63083698" z3="9.05636733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13888994" y3="2.0257376" z3="7.5890484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.29243155" y3="2.71498356" z3="6.58181345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38629292" y3="2.33517764" z3="8.36097122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6405,-2.1777,3.1678;-.4624,-1.6876,2.1918;-.6221,-3.2705,3.0049;.2122,-1.9235,3.8238;-1.957,-1.7208,3.7906;-2.1262,-2.2443,4.7471;-2.8014,-2.0175,3.14;-2.0192,-.2111,4.0312;-1.9808,.3139,3.0546;-1.1147,.1031,4.5877;-3.2585,.2314,4.8184;-4.1706,-.118,4.3022;-3.301,1.3333,4.8812;-3.2778,-.3612,6.2316;-2.2622,-.3028,8.5405;-3.086,-1.0121,8.7416;-2.2794,.4533,9.3563;-.9301,-1.0698,8.6382;-.826,-1.5038,9.655;-.0862,-.36,8.5165;-.7952,-2.1807,7.5988;-.8371,-1.7243,6.5938;-1.6812,-2.84,7.6543;.4826,-3.0077,7.725;.5267,-3.4758,8.7281;1.3611,-2.336,7.665;.5986,-4.0912,6.6543;.5812,-3.6479,5.6426;1.5324,-4.6741,6.7554;-.2502,-4.7959,6.7151;-3.975,-1.3806,6.441;-2.5333,.3324,7.2072;-1.8309,1.1023,6.8606;-7.3037,2.2724,7.1898;-8.2166,2.8444,7.4434;-7.6074,1.3758,6.6186;-6.6615,2.8792,6.5322;-6.5284,1.8658,8.4423;-6.3013,2.7674,9.0455;-7.1695,1.2262,9.0795;-5.2258,1.1087,8.136;-5.4241,.289,7.4202;-4.8481,.6308,9.0564;-4.1389,2.0257,7.589;-4.2924,2.715,6.5818;-3.3863,2.3352,8.361;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724399025429</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">0.000522964325 0.000115119913 0.033254317325 0.008542508508</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">-0.010033174 0.000047073 0.000104641 0.000117131 0.000260726 0.000411400 0.000701429 0.001127627 0.001384832 0.002023578 0.002452588 0.003367170 0.003643982 0.003966916 0.004157773 0.004407021 0.007060433 0.007328011 0.009528287 0.010633057 0.010696926 0.012758094 0.016055230 0.017943956 0.018029128 0.019843771 0.024791570 0.025997648 0.027753184 0.029196303 0.030659282 0.032966862 0.035285434 0.038981873 0.041448737 0.042460322 0.046769289 0.048020772 0.049326429 0.050205163 0.050376830 0.051117169 0.051422831 0.053433598 0.055842985 0.056503276 0.063133292 0.064522948 0.065108604 0.065760233 0.070092378 0.072860102 0.075717990 0.076288860 0.078466158 0.079326053 0.081822756 0.084956832 0.086371202 0.089791315 0.095019133 0.101543998 0.104762193 0.109643880 0.110725487 0.112997679 0.113910543 0.117650937 0.123134537 0.129659567 0.134664408 0.138565395 0.142848747 0.147219433 0.154016227 0.155026506 0.159826459 0.161834294 0.169414069 0.178772153 0.184057853 0.191320158 0.195108559 0.211854822 0.217151701 0.218622585 0.225683779 0.240461700 0.255723021 0.261558698 0.294787931 0.312563282 0.338192131 0.404274087 0.421462446 0.470305419 0.517604211 0.527521261 0.566692851 0.584940623 0.625586901 0.646024746 0.681573734 0.741311744 0.743612900 0.757057762 0.761866623 0.766204424 0.770081584 0.776519611 0.785283950 0.794630110 0.804136996 0.807650521 0.809299598 0.815859313 0.838065226 0.844420944 0.855593851 0.859519618 0.865390884 0.895456432 0.897308097 0.901568369 0.908726088 0.914999087 0.924989565 0.927333325 0.947354141 0.980061743 1.400751872 1.476318836</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="-0.6513116" y3="-2.17895882" z3="3.165821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.472663" y3="-1.68708039" z3="2.19072859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.63852215" y3="-3.2715592" z3="3.00021215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20388878" y3="-1.93069826" z3="3.82103304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96457037" y3="-1.71731584" z3="3.79198292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13426314" y3="-2.24186971" z3="4.74790119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8116656" y3="-2.00890529" z3="3.1424136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01941455" y3="-0.20769602" z3="4.03508584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98007581" y3="0.31873639" z3="3.05927239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11252066" y3="0.1013359" z3="4.59082553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2552514" y3="0.23952054" z3="4.82500549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17007893" y3="-0.10505174" z3="4.31019127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29262935" y3="1.34158724" z3="4.88862984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27446937" y3="-0.35418796" z3="6.23758035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25641764" y3="-0.2993873" z3="8.545642">
                           <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="-2.27119123" y3="0.45620447" z3="9.36186906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92505233" y3="-1.0680027" z3="8.63978102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81806338" y3="-1.50190613" z3="9.65623812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08096466" y3="-0.35900121" z3="8.51498843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79538171" y3="-2.17901865" z3="7.6001059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84158893" y3="-1.72275869" z3="6.59526086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68148297" y3="-2.83769242" z3="7.65966431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4823718" y3="-3.00695197" z3="7.72054519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53202001" y3="-3.47279048" z3="8.72435375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36123848" y3="-2.33635497" z3="7.65348627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59004741" y3="-4.09303457" z3="6.6515612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56697894" y3="-3.65195655" z3="5.63903653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52351858" y3="-4.67740202" z3="6.74817551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.25971098" y3="-4.79604263" z3="6.71942369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97390711" y3="-1.37233018" z3="6.4467238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52816515" y3="0.33689351" z3="7.21311662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82620022" y3="1.1073452" z3="6.86714894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29666254" y3="2.25331019" z3="7.16974737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21727393" y3="2.81842078" z3="7.41016608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.5860421" y3="1.35135566" z3="6.6001407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65213023" y3="2.86231982" z3="6.51641882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53173544" y3="1.8601558" z3="8.43276174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31706387" y3="2.76763155" z3="9.03181061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17506132" y3="1.22013668" z3="9.06740241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22143348" y3="1.10984836" z3="8.14422395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40811957" y3="0.28371167" z3="7.43309081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84885535" y3="0.64075293" z3="9.07121771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13468116" y3="2.02946412" z3="7.60072787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28734916" y3="2.72181435" z3="6.59559486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38126396" y3="2.33554203" z3="8.37299644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6513,-2.179,3.1658;-.4727,-1.6871,2.1907;-.6385,-3.2716,3.0002;.2039,-1.9307,3.821;-1.9646,-1.7173,3.792;-2.1343,-2.2419,4.7479;-2.8117,-2.0089,3.1424;-2.0194,-.2077,4.0351;-1.9801,.3187,3.0593;-1.1125,.1013,4.5908;-3.2553,.2395,4.825;-4.1701,-.1051,4.3102;-3.2926,1.3416,4.8886;-3.2745,-.3542,6.2376;-2.2564,-.2994,8.5456;-3.0808,-1.0077,8.7478;-2.2712,.4562,9.3619;-.9251,-1.068,8.6398;-.8181,-1.5019,9.6562;-.081,-.359,8.515;-.7954,-2.179,7.6001;-.8416,-1.7228,6.5953;-1.6815,-2.8377,7.6597;.4824,-3.007,7.7205;.532,-3.4728,8.7244;1.3612,-2.3364,7.6535;.59,-4.093,6.6516;.567,-3.652,5.639;1.5235,-4.6774,6.7482;-.2597,-4.796,6.7194;-3.9739,-1.3723,6.4467;-2.5282,.3369,7.2131;-1.8262,1.1073,6.8671;-7.2967,2.2533,7.1697;-8.2173,2.8184,7.4102;-7.586,1.3514,6.6001;-6.6521,2.8623,6.5164;-6.5317,1.8602,8.4328;-6.3171,2.7676,9.0318;-7.1751,1.2201,9.0674;-5.2214,1.1098,8.1442;-5.4081,.2837,7.4331;-4.8489,.6408,9.0712;-4.1347,2.0295,7.6007;-4.2873,2.7218,6.5956;-3.3813,2.3355,8.373;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724400694974</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">0.000157305200 0.000049227640 0.030813769908 0.008615793470</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002860681017 0.001907120678</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009847469 0.000011725 0.000094774 0.000118010 0.000272709 0.000385419 0.000686353 0.000788743 0.001227227 0.001929454 0.002325852 0.003317255 0.003654135 0.003950487 0.004093848 0.004402833 0.007060141 0.007331369 0.009536634 0.010631919 0.010693633 0.012751493 0.016060229 0.017935587 0.018027783 0.019867753 0.024789914 0.025991884 0.027753392 0.029213278 0.030648194 0.032964747 0.035279850 0.038982481 0.041445625 0.042413030 0.046759165 0.048002306 0.049330021 0.050205275 0.050371949 0.051113679 0.051420974 0.053432921 0.055834831 0.056501412 0.063128224 0.064514680 0.065102606 0.065771378 0.070092567 0.072860552 0.075715736 0.076289949 0.078468119 0.079325323 0.081835641 0.084955889 0.086301059 0.089783930 0.094945753 0.101544202 0.104753309 0.109628882 0.110718762 0.113001479 0.113910267 0.117634781 0.123136282 0.129656146 0.134662958 0.138565928 0.142853497 0.147175571 0.154020946 0.155027617 0.159826351 0.161841122 0.169405965 0.178770116 0.184062706 0.191313552 0.195108412 0.211864774 0.217143835 0.218627289 0.225705143 0.240470043 0.255715026 0.261460812 0.294787423 0.312572232 0.338192615 0.404261119 0.421466989 0.470311959 0.517585521 0.527529007 0.566707453 0.584938297 0.625592498 0.646021258 0.681580891 0.741309897 0.743611781 0.757055682 0.761866598 0.766204133 0.770080522 0.776518252 0.785299251 0.794591850 0.804133635 0.807636286 0.809315472 0.815864192 0.838060621 0.844425033 0.855583911 0.859521701 0.865379475 0.895456537 0.897308083 0.901572883 0.908726453 0.914993442 0.924974999 0.927324545 0.947337864 0.980058260 1.400594421 1.476241266</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="-0.64411486" y3="-2.16796454" z3="3.16728756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.46706538" y3="-1.67446945" z3="2.19275267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.62587375" y3="-3.26028543" z3="3.00087307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.2091959" y3="-1.91594842" z3="3.82356883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96012508" y3="-1.71289741" z3="3.79256171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.12745186" y3="-2.23813583" z3="4.74853895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.80526497" y3="-2.00902943" z3="3.14255427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02278182" y3="-0.20352569" z3="4.03536523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98654726" y3="0.32278262" z3="3.05939088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11734098" y3="0.11052545" z3="4.59057798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26089684" y3="0.23707323" z3="4.82538161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.17382075" y3="-0.11387013" z3="4.31155451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30533189" y3="1.33892927" z3="4.8883562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27638276" y3="-0.35418847" z3="6.23886396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25415306" y3="-0.29393126" z3="8.54508385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.07963537" y3="-0.99963382" z3="8.75161062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2645298" y3="0.46370833" z3="9.3593772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92474788" y3="-1.0661041" z3="8.63748363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81890238" y3="-1.50117275" z3="9.65355688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07847496" y3="-0.35957246" z3="8.51325656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79840179" y3="-2.17669791" z3="7.59679618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83522764" y3="-1.71863656" z3="6.59233207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.69023253" y3="-2.8281192" z3="7.65027543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47181145" y3="-3.01527752" z3="7.72317186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50975939" y3="-3.48620681" z3="8.72516324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.35659383" y3="-2.35147857" z3="7.66630522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.57922729" y3="-4.09717624" z3="6.64994116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.56924922" y3="-3.65102311" z3="5.63933332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50658803" y3="-4.69034336" z3="6.75218707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.27734133" y3="-4.79294987" z3="6.70667554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97515384" y3="-1.37159172" z3="6.4523471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52912698" y3="0.34040132" z3="7.21204239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82539558" y3="1.1073485" z3="6.86188202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.2952869" y3="2.23347887" z3="7.16636242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21586512" y3="2.80159118" z3="7.39982229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58542626" y3="1.32058592" z3="6.61428967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65359539" y3="2.83150605" z3="6.50012126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5251019" y3="1.86433697" z3="8.43348803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3110077" y3="2.78245265" z3="9.01625311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.16441096" y3="1.23321471" z3="9.08125631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21343084" y3="1.11315936" z3="8.15275198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39976216" y3="0.27814698" z3="7.45165956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.83894626" y3="0.65622576" z3="9.08522137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12832181" y3="2.02808823" z3="7.59683357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28746229" y3="2.71526867" z3="6.58848405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.373455" y3="2.34186224" z3="8.36489584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6441,-2.168,3.1673;-.4671,-1.6745,2.1928;-.6259,-3.2603,3.0009;.2092,-1.9159,3.8236;-1.9601,-1.7129,3.7926;-2.1275,-2.2381,4.7485;-2.8053,-2.009,3.1426;-2.0228,-.2035,4.0354;-1.9865,.3228,3.0594;-1.1173,.1105,4.5906;-3.2609,.2371,4.8254;-4.1738,-.1139,4.3116;-3.3053,1.3389,4.8884;-3.2764,-.3542,6.2389;-2.2542,-.2939,8.5451;-3.0796,-.9996,8.7516;-2.2645,.4637,9.3594;-.9247,-1.0661,8.6375;-.8189,-1.5012,9.6536;-.0785,-.3596,8.5133;-.7984,-2.1767,7.5968;-.8352,-1.7186,6.5923;-1.6902,-2.8281,7.6503;.4718,-3.0153,7.7232;.5098,-3.4862,8.7252;1.3566,-2.3515,7.6663;.5792,-4.0972,6.6499;.5692,-3.651,5.6393;1.5066,-4.6903,6.7522;-.2773,-4.7929,6.7067;-3.9752,-1.3716,6.4523;-2.5291,.3404,7.212;-1.8254,1.1073,6.8619;-7.2953,2.2335,7.1664;-8.2159,2.8016,7.3998;-7.5854,1.3206,6.6143;-6.6536,2.8315,6.5001;-6.5251,1.8643,8.4335;-6.311,2.7825,9.0163;-7.1644,1.2332,9.0813;-5.2134,1.1132,8.1528;-5.3998,.2781,7.4517;-4.8389,.6562,9.0852;-4.1283,2.0281,7.5968;-4.2875,2.7153,6.5885;-3.3735,2.3419,8.3649;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724400261339</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">0.000367363391 0.000077881982 0.016473492294 0.005672026257</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">-0.009851188 0.000053955 0.000089390 0.000139865 0.000254011 0.000342504 0.000674576 0.000738170 0.001213394 0.001921531 0.002320012 0.003321442 0.003658429 0.003953007 0.004082265 0.004411192 0.007060711 0.007331513 0.009537870 0.010632337 0.010694365 0.012751905 0.016061894 0.017936409 0.018028980 0.019875193 0.024789584 0.025991360 0.027754101 0.029217454 0.030647454 0.032964595 0.035279282 0.038982859 0.041445525 0.042409212 0.046757617 0.048000884 0.049332247 0.050205482 0.050372052 0.051117550 0.051421416 0.053433341 0.055834468 0.056502306 0.063127508 0.064515276 0.065098034 0.065776386 0.070093422 0.072860688 0.075715959 0.076285738 0.078466644 0.079325387 0.081839408 0.084956430 0.086300901 0.089782872 0.094937491 0.101544382 0.104753888 0.109631038 0.110721084 0.113001936 0.113911537 0.117628717 0.123137344 0.129656500 0.134663496 0.138566182 0.142858351 0.147163616 0.154023120 0.155027858 0.159827203 0.161846513 0.169415270 0.178771479 0.184066435 0.191313885 0.195113293 0.211869411 0.217151635 0.218629318 0.225701521 0.240471021 0.255720765 0.261424076 0.294800322 0.312578801 0.338196449 0.404260153 0.421472888 0.470320559 0.517588340 0.527535138 0.566715773 0.584938970 0.625595735 0.646026463 0.681586398 0.741309771 0.743616583 0.757057697 0.761867695 0.766205815 0.770081055 0.776518169 0.785308092 0.794586828 0.804137624 0.807637531 0.809330764 0.815865921 0.838068352 0.844427631 0.855589293 0.859522599 0.865382789 0.895459315 0.897314652 0.901574407 0.908730176 0.914994852 0.924978633 0.927325350 0.947337876 0.980060823 1.400590384 1.476238360</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="-0.65255138" y3="-2.1765135" z3="3.16433237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.4759416" y3="-1.684079" z3="2.18910027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.6394311" y3="-3.26911553" z3="2.99831109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20386947" y3="-1.92814707" z3="3.81833037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96516488" y3="-1.71604202" z3="3.79272359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13292527" y3="-2.24124554" z3="4.74868301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81313633" y3="-2.00784765" z3="3.14427593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02069198" y3="-0.20662686" z3="4.03651798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98225254" y3="0.32022067" z3="3.0609008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11358431" y3="0.10266757" z3="4.59180412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25636088" y3="0.23966269" z3="4.82717902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1713397" y3="-0.10570004" z3="4.3130343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29460991" y3="1.34176124" z3="4.8907903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27443966" y3="-0.35342298" z3="6.23992922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2550573" y3="-0.29753892" z3="8.54734903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08011406" y3="-1.00464478" z3="8.75079075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26799705" y3="0.45858791" z3="9.36312076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92464729" y3="-1.06796914" z3="8.64064352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81883964" y3="-1.50372829" z3="9.65643261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07944955" y3="-0.35994596" z3="8.51760806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79581195" y3="-2.1774134" z3="7.59909836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83742624" y3="-1.71885195" z3="6.59503846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68449057" y3="-2.83310203" z3="7.65462761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47878059" y3="-3.01006996" z3="7.7216581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52268417" y3="-3.48004184" z3="8.72388668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36022744" y3="-2.34209224" z3="7.66088313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58745684" y3="-4.09237764" z3="6.64896953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.5697171" y3="-3.64740394" z3="5.6379647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51882318" y3="-4.67967146" z3="6.74713799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.2645154" y3="-4.7932165" z3="6.71073754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97396494" y3="-1.37111766" z3="6.45040637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52763551" y3="0.33839095" z3="7.2147836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82499626" y3="1.10769409" z3="6.86758773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29485586" y3="2.24344645" z3="7.16422364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21631896" y3="2.80923508" z3="7.39940473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58267864" y3="1.33644505" z3="6.60205311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65066856" y3="2.84797954" z3="6.50642109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53002298" y3="1.86194745" z3="8.43078037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31730636" y3="2.77453047" z3="9.02257241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.17258384" y3="1.22590771" z3="9.07008068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21835613" y3="1.11188423" z3="8.14854166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40317435" y3="0.28132985" z3="7.4418699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.8464913" y3="0.6484567" z3="9.07855119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13176159" y3="2.0297309" z3="7.60131404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28599813" y3="2.72046362" z3="6.59511697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37793562" y3="2.33803995" z3="8.37232155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6526,-2.1765,3.1643;-.4759,-1.6841,2.1891;-.6394,-3.2691,2.9983;.2039,-1.9281,3.8183;-1.9652,-1.716,3.7927;-2.1329,-2.2412,4.7487;-2.8131,-2.0078,3.1443;-2.0207,-.2066,4.0365;-1.9823,.3202,3.0609;-1.1136,.1027,4.5918;-3.2564,.2397,4.8272;-4.1713,-.1057,4.313;-3.2946,1.3418,4.8908;-3.2744,-.3534,6.2399;-2.2551,-.2975,8.5473;-3.0801,-1.0046,8.7508;-2.268,.4586,9.3631;-.9246,-1.068,8.6406;-.8188,-1.5037,9.6564;-.0794,-.3599,8.5176;-.7958,-2.1774,7.5991;-.8374,-1.7189,6.595;-1.6845,-2.8331,7.6546;.4788,-3.0101,7.7217;.5227,-3.48,8.7239;1.3602,-2.3421,7.6609;.5875,-4.0924,6.649;.5697,-3.6474,5.638;1.5188,-4.6797,6.7471;-.2645,-4.7932,6.7107;-3.974,-1.3711,6.4504;-2.5276,.3384,7.2148;-1.825,1.1077,6.8676;-7.2949,2.2434,7.1642;-8.2163,2.8092,7.3994;-7.5827,1.3364,6.6021;-6.6507,2.848,6.5064;-6.53,1.8619,8.4308;-6.3173,2.7745,9.0226;-7.1726,1.2259,9.0701;-5.2184,1.1119,8.1485;-5.4032,.2813,7.4419;-4.8465,.6485,9.0786;-4.1318,2.0297,7.6013;-4.286,2.7205,6.5951;-3.3779,2.338,8.3723;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724401147843</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">0.000090637038 0.000022621150 0.007026679891 0.002001682055</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004964857743 0.003309905162</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009664331 0.000038685 0.000065154 0.000130140 0.000279615 0.000388184 0.000514230 0.000687649 0.001185970 0.001914003 0.002306189 0.003335085 0.003673474 0.003962166 0.004067880 0.004413363 0.007058901 0.007329732 0.009543044 0.010634660 0.010691549 0.012745802 0.016071565 0.017940404 0.018027480 0.019885890 0.024790036 0.025989838 0.027754222 0.029220056 0.030656526 0.032965300 0.035279480 0.038985144 0.041443844 0.042395999 0.046756987 0.048002934 0.049333138 0.050205826 0.050371774 0.051123774 0.051423135 0.053435961 0.055834431 0.056517473 0.063129057 0.064512588 0.065109972 0.065781070 0.070093711 0.072862021 0.075716814 0.076289901 0.078469489 0.079324755 0.081841860 0.084947609 0.086294077 0.089780928 0.094928898 0.101545061 0.104754100 0.109632080 0.110721948 0.113006464 0.113912696 0.117620015 0.123137889 0.129655964 0.134664135 0.138566402 0.142870004 0.147154721 0.154024230 0.155029057 0.159828780 0.161853081 0.169417822 0.178772321 0.184078961 0.191319535 0.195122888 0.211874573 0.217155978 0.218637718 0.225707264 0.240478915 0.255724708 0.261467151 0.294824238 0.312586331 0.338206355 0.404261999 0.421491048 0.470334759 0.517608593 0.527548662 0.566724206 0.584941299 0.625601888 0.646036543 0.681603879 0.741311712 0.743628195 0.757058498 0.761867599 0.766208192 0.770084140 0.776515899 0.785321587 0.794608826 0.804142206 0.807655710 0.809343004 0.815866984 0.838104118 0.844429201 0.855604468 0.859529420 0.865394053 0.895467011 0.897336644 0.901575936 0.908737190 0.914997647 0.924976133 0.927323673 0.947345941 0.980058755 1.400576172 1.476219849</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="-0.65331442" y3="-2.17927022" z3="3.16429624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.47703117" y3="-1.68754255" z3="2.18866107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-0.64076854" y3="-3.27195888" z3="2.99892423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.20353394" y3="-1.93086523" z3="3.81765717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.96535285" y3="-1.71781408" z3="3.79319476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.13285655" y3="-2.24233194" z3="4.74956078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.81383047" y3="-2.00962136" z3="3.14541499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02001459" y3="-0.20820802" z3="4.03619979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.98108253" y3="0.31811991" z3="3.06029921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.11279097" y3="0.1008142" z3="4.59148678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25558624" y3="0.23920401" z3="4.82640712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1706441" y3="-0.1052818" z3="4.31182262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29283834" y3="1.34133041" z3="4.88997821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2747928" y3="-0.35417832" z3="6.23906903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25672985" y3="-0.29949238" z3="8.54703504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.08149802" y3="-1.00734838" z3="8.74897781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27124827" y3="0.45603121" z3="9.3633223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92583849" y3="-1.0688817" z3="8.64143432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.820864" y3="-1.50529221" z3="9.65702571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08113625" y3="-0.36006664" z3="8.51990949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.79485353" y3="-2.17736264" z3="7.59918072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.83621705" y3="-1.71810453" z3="6.59542496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.68277262" y3="-2.83414047" z3="7.65351863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48055543" y3="-3.00868762" z3="7.72208708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52396192" y3="-3.47971429" z3="8.72385067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.36136583" y3="-2.33968591" z3="7.66291074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59135833" y3="-4.08971424" z3="6.6482162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.57494204" y3="-3.64342393" z3="5.6377296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52288458" y3="-4.67691919" z3="6.7470188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.26061891" y3="-4.79097683" z3="6.70786542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97483745" y3="-1.37178085" z3="6.44869855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.52814548" y3="0.33692185" z3="7.21447302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82534222" y3="1.10641741" z3="6.86807216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.29585187" y3="2.24863171" z3="7.16676277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-8.21638999" y3="2.815071" z3="7.4042116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.58535968" y3="1.34347173" z3="6.60228526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.65140528" y3="2.85407778" z3="6.50997182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5305994" y3="1.86249764" z3="8.43168641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31640702" y3="2.77312498" z3="9.0260233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-7.1734277" y3="1.22527225" z3="9.0697004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21987295" y3="1.1116014" z3="8.14658054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40602943" y3="0.28305584" z3="7.4380237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.84770465" y3="0.64565512" z3="9.0753249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1329886" y3="2.02980261" z3="7.60071575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28635959" y3="2.7209083" z3="6.5947375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37916904" y3="2.33711105" z3="8.37214105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" 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:-.6533,-2.1793,3.1643;-.477,-1.6875,2.1887;-.6408,-3.272,2.9989;.2035,-1.9309,3.8177;-1.9654,-1.7178,3.7932;-2.1329,-2.2423,4.7496;-2.8138,-2.0096,3.1454;-2.02,-.2082,4.0362;-1.9811,.3181,3.0603;-1.1128,.1008,4.5915;-3.2556,.2392,4.8264;-4.1706,-.1053,4.3118;-3.2928,1.3413,4.89;-3.2748,-.3542,6.2391;-2.2567,-.2995,8.547;-3.0815,-1.0073,8.749;-2.2712,.456,9.3633;-.9258,-1.0689,8.6414;-.8209,-1.5053,9.657;-.0811,-.3601,8.5199;-.7949,-2.1774,7.5992;-.8362,-1.7181,6.5954;-1.6828,-2.8341,7.6535;.4806,-3.0087,7.7221;.524,-3.4797,8.7239;1.3614,-2.3397,7.6629;.5914,-4.0897,6.6482;.5749,-3.6434,5.6377;1.5229,-4.6769,6.747;-.2606,-4.791,6.7079;-3.9748,-1.3718,6.4487;-2.5281,.3369,7.2145;-1.8253,1.1064,6.8681;-7.2959,2.2486,7.1668;-8.2164,2.8151,7.4042;-7.5854,1.3435,6.6023;-6.6514,2.8541,6.51;-6.5306,1.8625,8.4317;-6.3164,2.7731,9.026;-7.1734,1.2253,9.0697;-5.2199,1.1116,8.1466;-5.406,.2831,7.438;-4.8477,.6457,9.0753;-4.133,2.0298,7.6007;-4.2864,2.7209,6.5947;-3.3792,2.3371,8.3721;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.724401131062</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">-92.68772754 24.88385455 28.44529599 34.28220783 39.45753428 51.19596231 54.72413183 74.56220378 95.49781211 110.60764830 115.55038436 126.34692935 146.99735495 154.96457490 167.92722338 187.86712263 234.34721678 245.15333494 250.40777624 259.96956912 285.02631039 288.13640538 293.73797910 336.25123991 369.43415231 408.90511815 431.80041694 456.08305501 486.79713020 534.16395301 551.27115881 587.61382174 729.14462971 747.68246170 760.90210301 774.05119151 797.07824379 804.60825854 816.55415148 849.75948984 870.93654531 886.61541251 904.72630271 912.14644942 932.53049846 953.01130586 958.53058538 971.54699265 982.26337496 1019.20591764 1031.77251884 1054.52415037 1071.40128683 1089.59255722 1090.74741591 1098.72575231 1114.26815100 1118.75782795 1134.58348158 1139.53883973 1155.53470705 1158.86740751 1213.55926337 1230.31944530 1250.17535228 1256.75638688 1261.54907209 1264.80652966 1303.98686078 1310.53599173 1321.60674072 1328.63976729 1333.47371361 1337.59507607 1356.88832179 1369.16234933 1372.38294655 1377.81769124 1382.15216546 1406.83266267 1410.42630195 1418.51837545 1422.06796524 1424.53721144 1434.59991850 1462.62722455 1467.95688270 1475.82016830 1476.86558054 1481.88787082 1482.11459977 1482.58155836 1486.95675235 1488.27122321 1488.52311481 1491.03919847 1492.21484079 1500.05227820 1504.78416410 1510.47401814 1522.53512180 1670.85470453 1734.73486978 2869.00807883 2955.22621167 2983.74170649 2995.26711898 3003.19044272 3008.53221409 3009.32986849 3017.21365910 3018.09687257 3026.87317248 3033.07289110 3036.69374842 3037.25101343 3045.68683876 3051.58878915 3052.48730952 3052.98407818 3074.07132678 3086.81096721 3097.29038005 3102.30815866 3103.39666102 3103.72806430 3104.07570550 3104.48685733 3112.97018606 3115.27701511 3137.39819331 3152.41718750</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.47177835 3.02743424 3.39211702 3.06837567 3.99984991 3.06412104 1.98077132 2.41530441 2.86695443 3.80149663 2.73420658 2.37932321 2.26682752 2.43586669 3.43865637 2.80030431 2.23914924 1.44287535 1.39946567 1.33680994 2.17064557 2.29312467 2.25501013 3.06968157 2.53142463 2.54316799 3.10346905 2.52740782 3.22093195 2.60671122 1.99441267 2.96193309 1.48244977 1.09082460 1.16211039 1.89150972 1.25772399 1.37772825 1.53506762 2.11832733 2.24969803 1.55711503 1.52170475 1.53315378 1.57265142 2.23119403 1.43309434 1.48445857 1.74457093 1.54118923 2.04768312 2.44430552 1.96201318 1.65002672 1.96226054 1.64370894 1.68401568 2.05329068 1.96808466 2.11069313 1.84801546 1.99119014 1.66114340 1.46466066 1.43390837 1.36642539 1.37381962 1.26091776 1.19403586 1.25674304 1.22404297 1.18793266 1.26423090 1.08540770 1.35314212 1.36197104 1.45817524 1.43117197 1.40636635 1.31889971 1.26987596 1.31192992 1.32449827 1.57773228 1.72110540 1.09613729 1.09862993 1.08962779 1.08983552 1.07783429 1.09210272 1.06276741 1.07232728 1.08239511 1.05278309 1.04245767 1.07880247 1.09112718 1.08867152 1.05772466 3.03651042 7.78277629 8.14078203 1.08574823 1.07012745 1.06278891 1.06396099 1.05996855 1.05808312 1.03882140 1.04280000 1.04069490 1.10209500 1.07398811 1.07437894 1.06511489 1.06918892 1.09433482 1.09601562 1.09417791 1.09284391 1.10215582 1.10350168 1.10380260 1.10356888 1.10618174 1.10349252 1.10413747 1.10113613 1.10416557 1.08831964 1.10197996</array>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a24" x3="-3.9209471" y3="-1.95804907" z3="-0.07285892">
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                        </atom>
                        <atom elementType="H" id="a25" x3="-4.04344326" y3="-2.99985038" z3="0.28340676">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a34" x3="5.09141177" y3="0.54629543" z3="0.88940319">
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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>
                        <atom elementType="C" id="a41" x3="3.02676173" y3="-0.90458652" z3="0.44811984">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a44" x3="2.68382289" y3="-0.45326899" z3="-0.96647724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="3.0267483" y3="0.63728235" z3="-1.42061586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="2.47618987" y3="-1.30308414" z3="-1.66824796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.4965,2.7924,-.0861;-3.5194,3.7729,-.5988;-4.2318,2.8253,.7384;-3.8428,2.0333,-.8118;-2.0953,2.459,.4191;-2.1037,1.492,.9508;-1.7815,3.2061,1.1727;-1.0487,2.4058,-.6957;-.9472,3.4144,-1.1467;-1.4145,1.7409,-1.5025;.3202,1.8997,-.2252;.6779,2.5221,.6148;1.0587,1.9718,-1.0435;.2522,.4528,.2747;.0066,-1.9749,-.3674;.2158,-2.1111,.7095;.6651,-2.683,-.9172;-1.4534,-2.3878,-.6319;-1.597,-3.4498,-.3414;-1.6601,-2.3336,-1.7205;-2.469,-1.5198,.1079;-2.3559,-.4777,-.2407;-2.2111,-1.4947,1.1829;-3.9209,-1.958,-.0729;-4.0434,-2.9999,.2834;-4.1668,-1.9757,-1.1527;-4.9107,-1.0525,.6582;-4.8258,-.0097,.3033;-5.9566,-1.3791,.5111;-4.7066,-1.044,1.7442;.1739,.2515,1.5087;.3352,-.5508,-.7115;.2261,-.245,-1.7606;5.0914,.5463,.8894;6.1858,.5398,1.0532;4.6173,1.0437,1.7552;4.8575,1.1467,-.0039;4.5388,-.8685,.7228;5.0788,-1.3814,-.0981;4.7475,-1.4546,1.6389;3.0268,-.9046,.4481;2.4941,-.2754,1.1854;2.6471,-1.9315,.5874;2.6838,-.4533,-.9665;3.0267,.6373,-1.4206;2.4762,-1.3031,-1.6682;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-3.51937892" y3="3.77285739" z3="-0.59883792">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-4.23175389" y3="2.82526989" z3="0.73843963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.84280576" y3="2.0333029" z3="-0.81178942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.09526916" y3="2.45895566" z3="0.41906179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.1037246" y3="1.49201291" z3="0.95081611">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-1.78154965" y3="3.20610646" z3="1.17273952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.04866218" y3="2.40581667" z3="-0.69572066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.94721471" y3="3.41442312" z3="-1.14665321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.41450849" y3="1.74090052" z3="-1.50252674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.32016672" y3="1.89970499" z3="-0.22518814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="0.67786317" y3="2.52206785" z3="0.61476204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="1.05865352" y3="1.97177615" z3="-1.0434513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.25224663" y3="0.45277535" z3="0.27467845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.00664237" y3="-1.97488563" z3="-0.36742008">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.46901101" y3="-1.51977166" z3="0.10788879">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.9209471" y3="-1.95804907" z3="-0.07285892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.04344326" y3="-2.99985038" z3="0.28340676">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="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 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.4965,2.7924,-.0861;-3.5194,3.7729,-.5988;-4.2318,2.8253,.7384;-3.8428,2.0333,-.8118;-2.0953,2.459,.4191;-2.1037,1.492,.9508;-1.7815,3.2061,1.1727;-1.0487,2.4058,-.6957;-.9472,3.4144,-1.1467;-1.4145,1.7409,-1.5025;.3202,1.8997,-.2252;.6779,2.5221,.6148;1.0587,1.9718,-1.0435;.2522,.4528,.2747;.0066,-1.9749,-.3674;.2158,-2.1111,.7095;.6651,-2.683,-.9172;-1.4534,-2.3878,-.6319;-1.597,-3.4498,-.3414;-1.6601,-2.3336,-1.7205;-2.469,-1.5198,.1079;-2.3559,-.4777,-.2407;-2.2111,-1.4947,1.1829;-3.9209,-1.958,-.0729;-4.0434,-2.9999,.2834;-4.1668,-1.9757,-1.1527;-4.9107,-1.0525,.6582;-4.8258,-.0097,.3033;-5.9566,-1.3791,.5111;-4.7066,-1.044,1.7442;.1739,.2515,1.5087;.3352,-.5508,-.7115;.2261,-.245,-1.7606;5.0914,.5463,.8894;6.1858,.5398,1.0532;4.6173,1.0437,1.7552;4.8575,1.1467,-.0039;4.5388,-.8685,.7228;5.0788,-1.3814,-.0981;4.7475,-1.4546,1.6389;3.0268,-.9046,.4481;2.4941,-.2754,1.1854;2.6471,-1.9315,.5874;2.6838,-.4533,-.9665;3.0267,.6373,-1.4206;2.4762,-1.3031,-1.6682;</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">-738.724401131062</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.416754547453</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307646583609</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">0.435221084199</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.438997822476</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285403308586</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">0.000053749086</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">0.000125583679</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.365411512159</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358989618903</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">-738.724401131062</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.416754547453</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307646583609</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">0.435221084199</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.438997822476</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.285403308586</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">0.000053749086</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">0.000125583679</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.365411512159</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358989618903</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-0.65331442" y3="-2.17927022" z3="3.16429624">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-0.47703117" y3="-1.68754255" z3="2.18866107">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-0.64076854" y3="-3.27195888" z3="2.99892423">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="0.20353394" y3="-1.93086523" z3="3.81765717">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.96535285" y3="-1.71781408" z3="3.79319476">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-2.13285655" y3="-2.24233194" z3="4.74956078">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.81383047" y3="-2.00962136" z3="3.14541499">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.02001459" y3="-0.20820802" z3="4.03619979">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-1.98108253" y3="0.31811991" z3="3.06029921">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-1.11279097" y3="0.1008142" z3="4.59148678">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.25558624" y3="0.23920401" z3="4.82640712">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-4.1706441" y3="-0.1052818" z3="4.31182262">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.29283834" y3="1.34133041" z3="4.88997821">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.2747928" y3="-0.35417832" z3="6.23906903">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.25672985" y3="-0.29949238" z3="8.54703504">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.08149802" y3="-1.00734838" z3="8.74897781">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.27124827" y3="0.45603121" z3="9.3633223">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.92583849" y3="-1.0688817" z3="8.64143432">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.820864" y3="-1.50529221" z3="9.65702571">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.08113625" y3="-0.36006664" z3="8.51990949">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.79485353" y3="-2.17736264" z3="7.59918072">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.83621705" y3="-1.71810453" z3="6.59542496">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-1.68277262" y3="-2.83414047" z3="7.65351863">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.48055543" y3="-3.00868762" z3="7.72208708">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.52396192" y3="-3.47971429" z3="8.72385067">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="1.36136583" y3="-2.33968591" z3="7.66291074">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.59135833" y3="-4.08971424" z3="6.6482162">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.57494204" y3="-3.64342393" z3="5.6377296">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.52288458" y3="-4.67691919" z3="6.7470188">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="-0.26061891" y3="-4.79097683" z3="6.70786542">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.97483745" y3="-1.37178085" z3="6.44869855">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.52814548" y3="0.33692185" z3="7.21447302">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.82534222" y3="1.10641741" z3="6.86807216">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.29585187" y3="2.24863171" z3="7.16676277">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-8.21638999" y3="2.815071" z3="7.4042116">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-7.58535968" y3="1.34347173" z3="6.60228526">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-6.65140528" y3="2.85407778" z3="6.50997182">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.5305994" y3="1.86249764" z3="8.43168641">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.31640702" y3="2.77312498" z3="9.0260233">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-7.1734277" y3="1.22527225" z3="9.0697004">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.21987295" y3="1.1116014" z3="8.14658054">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.40602943" y3="0.28305584" z3="7.4380237">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-4.84770465" y3="0.64565512" z3="9.0753249">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.1329886" y3="2.02980261" z3="7.60071575">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-4.28635959" y3="2.7209083" z3="6.5947375">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.37916904" y3="2.33711105" z3="8.37214105">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" 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>
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