<?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">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52239936" y3="-1.6917216" z3="1.92222224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.30766961" y3="-1.76556094" z3="1.14868147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.17501374" y3="-2.71624331" z3="2.14443265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.67405749" y3="-1.13555412" z3="1.4883267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.04930138" y3="-1.007748" z3="3.18033339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.35616558" y3="0.02789205" z3="2.94031448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.23255278" y3="-0.91991127" z3="3.91966208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22968033" y3="-1.74833076" z3="3.80922781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93182278" y3="-2.78110323" z3="4.06459445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.04935464" y3="-1.8286215" z3="3.07243833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.77839174" y3="-1.0717876" z3="5.07447434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67862624" y3="-1.61503281" z3="5.41369829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.06468392" y3="-0.02983145" z3="4.85160838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7787992" y3="-1.09589186" z3="6.19602486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89721445" y3="0.05719855" z3="7.43619274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.88809331" y3="-0.64247214" z3="8.28729155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69336476" y3="1.05808697" z3="7.85588466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77443667" y3="-0.29378128" z3="6.45065254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7463975" y3="0.48121762" z3="5.66373803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.02477084" y3="-1.24180929" z3="5.93927963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60637506" y3="-0.42687739" z3="7.11217474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65629732" y3="0.24224199" z3="7.99307341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.38291045" y3="-0.06599888" z3="6.41485405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.97814342" y3="-1.85436493" z3="7.53175008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98951713" y3="-1.83369291" z3="7.97754961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.05981897" y3="-2.4781632" z3="6.62145675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.01271296" y3="-2.52677838" z3="8.50647168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.98224137" y3="-2.6819784" z3="8.05536076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39314729" y3="-3.51714607" z3="8.81086336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12306443" y3="-1.92379647" z3="9.42206667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50776845" y3="-2.25655067" z3="6.70742823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.5837326" y3="-2.09578052" z3="7.80652371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26455252" y3="0.05872688" z3="6.78843158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.58270036" y3="1.00111256" z3="6.33381845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.5295711" y3="2.55001509" z3="7.48774066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.56647326" y3="3.03530884" z3="7.24802024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.3219732" y3="3.31147613" z3="7.38665873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.71904506" y3="1.77744782" z3="6.72225023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52224168" y3="1.96412931" z3="8.89878801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45414218" y3="2.79093641" z3="9.62784243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49407912" y3="1.4727588" z3="9.09165303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.39699299" y3="0.97289518" z3="9.20696309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.46174645" y3="0.67254567" z3="10.26735137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40989282" y3="1.45046859" z3="9.09311298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.47718682" y3="-0.33661389" z3="8.42753454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.93806384" y3="-1.38641362" z3="8.90394108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44814205" y3="-0.45556467" z3="7.89259375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5224,-1.6917,1.9222;-3.3077,-1.7656,1.1487;-2.175,-2.7162,2.1444;-1.6741,-1.1356,1.4883;-3.0493,-1.0077,3.1803;-3.3562,.0279,2.9403;-2.2326,-.9199,3.9197;-4.2297,-1.7483,3.8092;-3.9318,-2.7811,4.0646;-5.0494,-1.8286,3.0724;-4.7784,-1.0718,5.0745;-5.6786,-1.615,5.4137;-5.0647,-.0298,4.8516;-3.7788,-1.0959,6.196;-1.8972,.0572,7.4362;-1.8881,-.6425,8.2873;-1.6934,1.0581,7.8559;-.7744,-.2938,6.4507;-.7464,.4812,5.6637;-1.0248,-1.2418,5.9393;.6064,-.4269,7.1122;.6563,.2422,7.9931;1.3829,-.066,6.4149;.9781,-1.8544,7.5318;1.9895,-1.8337,7.9775;1.0598,-2.4782,6.6215;.0127,-2.5268,8.5065;-.9822,-2.682,8.0554;.3931,-3.5171,8.8109;-.1231,-1.9238,9.4221;-3.5078,-2.2566,6.7074;-3.5837,-2.0958,7.8065;-3.2646,.0587,6.7884;-3.5827,1.0011,6.3338;-5.5296,2.55,7.4877;-4.5665,3.0353,7.248;-6.322,3.3115,7.3867;-5.719,1.7774,6.7223;-5.5222,1.9641,8.8988;-5.4541,2.7909,9.6278;-6.4941,1.4728,9.0917;-4.397,.9729,9.207;-4.4617,.6725,10.2674;-3.4099,1.4505,9.0931;-4.4772,-.3366,8.4275;-3.9381,-1.3864,8.9039;-5.4481,-.4556,7.8926;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261655530414</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003210172286 0.000630975203 0.035948506383 0.008421344335</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.092466842 0.000046104 0.000101741 0.000222248 0.000261406 0.000369355 0.000546198 0.000849669 0.001060106 0.001355878 0.001739603 0.002076145 0.002906223 0.003719791 0.004343115 0.004556518 0.004733724 0.006409421 0.006760540 0.007315137 0.008112510 0.009427638 0.012949498 0.015138649 0.015658987 0.017618396 0.020004523 0.022634553 0.027208120 0.028880237 0.031579084 0.032848170 0.035694529 0.038485900 0.040700685 0.041548812 0.045427039 0.045565282 0.048206804 0.050552339 0.051483084 0.052123805 0.052474617 0.053376275 0.054059039 0.054934730 0.055659733 0.058977576 0.062498457 0.065698878 0.067143157 0.068185443 0.071336409 0.073079582 0.074951399 0.076507774 0.078594578 0.081027594 0.082137371 0.089738765 0.090014358 0.092556574 0.095966712 0.101927835 0.104016576 0.107392797 0.109804448 0.112722568 0.113844977 0.115645967 0.118973678 0.122172026 0.131375317 0.135967647 0.139085376 0.141019643 0.147940378 0.153012630 0.164537150 0.166316610 0.168651588 0.176740428 0.179027767 0.184274079 0.193305167 0.202782695 0.208060991 0.217966962 0.222802540 0.233789905 0.264576263 0.283073319 0.302961313 0.306721931 0.347666443 0.376742061 0.399718126 0.421432403 0.477532755 0.519253254 0.524288276 0.568176431 0.608905284 0.624557250 0.638416766 0.700815877 0.740642284 0.756526367 0.760471901 0.765285283 0.774631864 0.782586722 0.788322396 0.791184089 0.795264826 0.802486812 0.813128991 0.813858142 0.833969168 0.841664556 0.848646501 0.851107760 0.859330462 0.873916259 0.885792836 0.893946996 0.899738354 0.910207174 0.917228041 0.921862702 0.929584462 0.940920059 1.047080739 1.140367833 1.298440713</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52370373" y3="-1.69180896" z3="1.92221117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.30844147" y3="-1.76531383" z3="1.14808037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.17596553" y3="-2.71640293" z3="2.14360887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.67530106" y3="-1.13484471" z3="1.48937121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05166046" y3="-1.00956154" z3="3.18083271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.35963945" y3="0.02600649" z3="2.94170782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.2350308" y3="-0.92135697" z3="3.9202096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23096205" y3="-1.75228459" z3="3.80934209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93051418" y3="-2.78420517" z3="4.0652436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.04992549" y3="-1.83462512" z3="3.07188336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78102824" y3="-1.07727807" z3="5.07467936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67717181" y3="-1.62563442" z3="5.41651227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.07436033" y3="-0.03742798" z3="4.85014532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77542149" y3="-1.09527334" z3="6.19272792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89245029" y3="0.06730019" z3="7.42213784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.88868564" y3="-0.63104105" z3="8.27426007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68968173" y3="1.06938141" z3="7.84027783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76235152" y3="-0.28978187" z3="6.44545097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.72693018" y3="0.48245553" z3="5.65606206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.013586" y3="-1.23847606" z3="5.93596915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61490684" y3="-0.42594597" z3="7.114487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66212495" y3="0.24210616" z3="7.99638876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.39593169" y3="-0.06603432" z3="6.42151595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.98141306" y3="-1.85480043" z3="7.53406902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99180437" y3="-1.83796941" z3="7.98240464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.06317467" y3="-2.47823032" z3="6.6235212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.01070349" y3="-2.52412598" z3="8.5056546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.98379335" y3="-2.67439617" z3="8.05158736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38632141" y3="-3.51628509" z3="8.81032604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.12418319" y3="-1.9210425" z3="9.42140288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50519636" y3="-2.2497827" z3="6.71440326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61391334" y3="-2.0782464" z3="7.83015422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25285483" y3="0.06647155" z3="6.76276022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.56754326" y3="1.00574147" z3="6.29786995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.52516333" y3="2.5467631" z3="7.49592994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55958052" y3="3.02792473" z3="7.25839909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.31505374" y3="3.31012546" z3="7.39103377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.71388921" y3="1.77278497" z3="6.7317099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5241224" y3="1.96444627" z3="8.90815954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44940891" y3="2.79100609" z3="9.63658675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49966528" y3="1.48035928" z3="9.10142065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.40734478" y3="0.96445945" z3="9.2156863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.47392336" y3="0.66150153" z3="10.27559957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4143746" y3="1.42985088" z3="9.10215874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.49679207" y3="-0.33585264" z3="8.43036138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.95451027" y3="-1.3870668" z3="8.89811944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45974025" y3="-0.45425193" z3="7.88292811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5237,-1.6918,1.9222;-3.3084,-1.7653,1.1481;-2.176,-2.7164,2.1436;-1.6753,-1.1348,1.4894;-3.0517,-1.0096,3.1808;-3.3596,.026,2.9417;-2.235,-.9214,3.9202;-4.231,-1.7523,3.8093;-3.9305,-2.7842,4.0652;-5.0499,-1.8346,3.0719;-4.781,-1.0773,5.0747;-5.6772,-1.6256,5.4165;-5.0744,-.0374,4.8501;-3.7754,-1.0953,6.1927;-1.8925,.0673,7.4221;-1.8887,-.631,8.2743;-1.6897,1.0694,7.8403;-.7624,-.2898,6.4455;-.7269,.4825,5.6561;-1.0136,-1.2385,5.936;.6149,-.4259,7.1145;.6621,.2421,7.9964;1.3959,-.066,6.4215;.9814,-1.8548,7.5341;1.9918,-1.838,7.9824;1.0632,-2.4782,6.6235;.0107,-2.5241,8.5057;-.9838,-2.6744,8.0516;.3863,-3.5163,8.8103;-.1242,-1.921,9.4214;-3.5052,-2.2498,6.7144;-3.6139,-2.0782,7.8302;-3.2529,.0665,6.7628;-3.5675,1.0057,6.2979;-5.5252,2.5468,7.4959;-4.5596,3.0279,7.2584;-6.3151,3.3101,7.391;-5.7139,1.7728,6.7317;-5.5241,1.9644,8.9082;-5.4494,2.791,9.6366;-6.4997,1.4804,9.1014;-4.4073,.9645,9.2157;-4.4739,.6615,10.2756;-3.4144,1.4299,9.1022;-4.4968,-.3359,8.4304;-3.9545,-1.3871,8.8981;-5.4597,-.4543,7.8829;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261944273444</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001191983369 0.000245395546 0.023455228095 0.008421297067</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.092384185 0.000046036 0.000098149 0.000221653 0.000259865 0.000364962 0.000549296 0.000853691 0.001057765 0.001354397 0.001736081 0.002090035 0.002906165 0.003722701 0.004367318 0.004577897 0.004734125 0.006325590 0.006859248 0.007314238 0.008122920 0.009437354 0.012942059 0.015153558 0.015647073 0.017682791 0.020056196 0.022727018 0.027200360 0.028881439 0.031578174 0.032846349 0.035686506 0.038476573 0.040701955 0.041548551 0.045427111 0.045564618 0.048210232 0.050552612 0.051481912 0.052124061 0.052474338 0.053376608 0.054061003 0.054948006 0.055663126 0.058973122 0.062501521 0.065716621 0.067143033 0.068189960 0.071335515 0.073084222 0.074955973 0.076512500 0.078595689 0.081027693 0.082150534 0.089741597 0.090011586 0.092556986 0.095974502 0.101929911 0.104014101 0.107391923 0.109809775 0.112722765 0.113843789 0.115646010 0.118971076 0.122171771 0.131375262 0.135967186 0.139084444 0.141018506 0.147940551 0.153011468 0.164536860 0.166316534 0.168650021 0.176740592 0.179028149 0.184271691 0.193299574 0.202783927 0.208060472 0.217962626 0.222802005 0.233793708 0.264562750 0.283074693 0.302950324 0.306718014 0.347652471 0.376703697 0.399705470 0.421350700 0.477532477 0.519250547 0.524288239 0.568176494 0.608904934 0.624557142 0.638415559 0.700817192 0.740642331 0.756526491 0.760472764 0.765285277 0.774631847 0.782586713 0.788322354 0.791184172 0.795264832 0.802487098 0.813129002 0.813858070 0.833969152 0.841664464 0.848646439 0.851107898 0.859330486 0.873916045 0.885793100 0.893946937 0.899738479 0.910206953 0.917228610 0.921862783 0.929584276 0.940921197 1.047089759 1.140367776 1.298448823</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52654445" y3="-1.69429998" z3="1.91825327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.31104951" y3="-1.76865144" z3="1.14397593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.1766971" y3="-2.71838668" z3="2.13870932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.67922706" y3="-1.13510367" z3="1.48614331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05593465" y3="-1.01449424" z3="3.17752122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.36736395" y3="0.02027969" z3="2.93932357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.23908515" y3="-0.92414683" z3="3.91644058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23220296" y3="-1.76122538" z3="3.80690881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.92738324" y3="-2.79166932" z3="4.0637069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05136189" y3="-1.84748544" z3="3.07005796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78293349" y3="-1.08724951" z3="5.07238675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67368311" y3="-1.64171529" z3="5.41871528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.08508919" y3="-0.05008061" z3="4.84668294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77207476" y3="-1.09757362" z3="6.18658742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89162377" y3="0.07898993" z3="7.40910666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.88845597" y3="-0.61337578" z3="8.26612525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69331467" y3="1.08503947" z3="7.82026691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7548336" y3="-0.28282615" z3="6.44081121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.71124023" y3="0.48735272" z3="5.64975149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.00427454" y3="-1.23207582" z3="5.93159618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61772391" y3="-0.42108524" z3="7.12023918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65954758" y3="0.24599059" z3="8.00321498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.40477878" y3="-0.0617007" z3="6.43368505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9790424" y3="-1.85090757" z3="7.54136665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98659042" y3="-1.83670651" z3="7.99635262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.06542833" y3="-2.47403326" z3="6.63101604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.00018017" y3="-2.51814276" z3="8.50616597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.99253219" y3="-2.66241795" z3="8.04621927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.36936247" y3="-3.51277942" z3="8.81072426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.13663639" y3="-1.91631348" z3="9.42247347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49600163" y3="-2.24870543" z3="6.70982241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61646968" y3="-2.07549551" z3="7.83276369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25027359" y3="0.06903169" z3="6.74675844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.56712222" y3="1.00413202" z3="6.27441472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.51265893" y3="2.55117423" z3="7.50789414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.54159415" y3="3.02274668" z3="7.27338243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.2949483" y3="3.32229953" z3="7.40265308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.70702699" y3="1.77992574" z3="6.74237436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51955737" y3="1.96588455" z3="8.91862843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43681002" y3="2.78936897" z3="9.6497711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50017494" y3="1.49116364" z3="9.11007169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.41267204" y3="0.954199" z3="9.22296196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.48694859" y3="0.64216582" z3="10.279975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4145399" y3="1.41078961" z3="9.11839773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50492656" y3="-0.33800014" z3="8.42721187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96021032" y3="-1.39109545" z3="8.88913774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46466101" y3="-0.45345342" z3="7.87460459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5265,-1.6943,1.9183;-3.311,-1.7687,1.144;-2.1767,-2.7184,2.1387;-1.6792,-1.1351,1.4861;-3.0559,-1.0145,3.1775;-3.3674,.0203,2.9393;-2.2391,-.9241,3.9164;-4.2322,-1.7612,3.8069;-3.9274,-2.7917,4.0637;-5.0514,-1.8475,3.0701;-4.7829,-1.0872,5.0724;-5.6737,-1.6417,5.4187;-5.0851,-.0501,4.8467;-3.7721,-1.0976,6.1866;-1.8916,.079,7.4091;-1.8885,-.6134,8.2661;-1.6933,1.085,7.8203;-.7548,-.2828,6.4408;-.7112,.4874,5.6498;-1.0043,-1.2321,5.9316;.6177,-.4211,7.1202;.6595,.246,8.0032;1.4048,-.0617,6.4337;.979,-1.8509,7.5414;1.9866,-1.8367,7.9964;1.0654,-2.474,6.631;.0002,-2.5181,8.5062;-.9925,-2.6624,8.0462;.3694,-3.5128,8.8107;-.1366,-1.9163,9.4225;-3.496,-2.2487,6.7098;-3.6165,-2.0755,7.8328;-3.2503,.069,6.7468;-3.5671,1.0041,6.2744;-5.5127,2.5512,7.5079;-4.5416,3.0227,7.2734;-6.2949,3.3223,7.4027;-5.707,1.7799,6.7424;-5.5196,1.9659,8.9186;-5.4368,2.7894,9.6498;-6.5002,1.4912,9.1101;-4.4127,.9542,9.223;-4.4869,.6422,10.28;-3.4145,1.4108,9.1184;-4.5049,-.338,8.4272;-3.9602,-1.3911,8.8891;-5.4647,-.4535,7.8746;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262019916760</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000436862935 0.000094839033 0.026679178359 0.008422409737</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.092378202 0.000046448 0.000100151 0.000216715 0.000272203 0.000430438 0.000592093 0.000848645 0.001064860 0.001355674 0.001756128 0.002088215 0.002906040 0.003725091 0.004368203 0.004617546 0.004737174 0.006242256 0.006824747 0.007304073 0.008124475 0.009435266 0.012942602 0.015153230 0.015643064 0.017667326 0.020026538 0.022716033 0.027203321 0.028881178 0.031578017 0.032846078 0.035686886 0.038480398 0.040716743 0.041547530 0.045427374 0.045564531 0.048210662 0.050552977 0.051481978 0.052124332 0.052475787 0.053377180 0.054061239 0.054952014 0.055662999 0.058973628 0.062501969 0.065720809 0.067143146 0.068191042 0.071335482 0.073085104 0.074959533 0.076513410 0.078596511 0.081026964 0.082157153 0.089743365 0.090011336 0.092556937 0.095975290 0.101930384 0.104013987 0.107391826 0.109814348 0.112722778 0.113843833 0.115645953 0.118971550 0.122172113 0.131375306 0.135967693 0.139084571 0.141018322 0.147941062 0.153011937 0.164537009 0.166317164 0.168649524 0.176740325 0.179030291 0.184272619 0.193301433 0.202786086 0.208062253 0.217961564 0.222803890 0.233793250 0.264562922 0.283074365 0.302950820 0.306717955 0.347651967 0.376708688 0.399707542 0.421365385 0.477532192 0.519255525 0.524288351 0.568176467 0.608905166 0.624557184 0.638416420 0.700817264 0.740642570 0.756527803 0.760473246 0.765289347 0.774631839 0.782586937 0.788322923 0.791184707 0.795265367 0.802488788 0.813129052 0.813858124 0.833969748 0.841664695 0.848647126 0.851107967 0.859330840 0.873916415 0.885798979 0.893947448 0.899739717 0.910208236 0.917231940 0.921864355 0.929584775 0.940925656 1.047114612 1.140377456 1.298450555</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.53130232" y3="-1.69883061" z3="1.90963847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.31732544" y3="-1.77594469" z3="1.13715765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.1777509" y3="-2.72173541" z3="2.12971778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.68671844" y3="-1.13715823" z3="1.47536801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05995241" y3="-1.02008453" z3="3.16978109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.37549043" y3="0.01346469" z3="2.93161327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.24162527" y3="-0.92648783" z3="3.90673984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23219227" y3="-1.77024621" z3="3.80260353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.92278812" y3="-2.79894059" z3="4.06100542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05226583" y3="-1.86130329" z3="3.06729869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78315095" y3="-1.09587044" z3="5.06774828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67061487" y3="-1.65361058" z3="5.41706221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.09052689" y3="-0.06061518" z3="4.84055628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76972873" y3="-1.10010142" z3="6.17985442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89403969" y3="0.08617042" z3="7.4010491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89139609" y3="-0.60252041" z3="8.26121441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69954195" y3="1.09461913" z3="7.80816904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75280294" y3="-0.27672023" z3="6.43849464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.70505638" y3="0.49262555" z3="5.64697726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99960093" y3="-1.22652035" z3="5.92904941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61578654" y3="-0.41400002" z3="7.12601952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65226037" y3="0.25439924" z3="8.00825518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.40707879" y3="-0.05572161" z3="6.4438447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.97422588" y3="-1.84327126" z3="7.55152823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97845743" y3="-1.82849741" z3="8.0137894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.06718662" y3="-2.46742991" z3="6.64251079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.0115792" y3="-2.50953701" z3="8.50990533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.00125865" y3="-2.65286202" z3="8.04337859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.35462317" y3="-3.50449108" z3="8.81679678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.15394483" y3="-1.90770659" z3="9.42539358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48843616" y3="-2.24959256" z3="6.70430065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61594672" y3="-2.07587421" z3="7.8295091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25105343" y3="0.06950835" z3="6.7358699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.57221605" y3="1.0023684" z3="6.26242241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.49521899" y3="2.55987833" z3="7.52021318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.51812925" y3="3.02173123" z3="7.29118299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.26826912" y3="3.34096401" z3="7.41934979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.69720733" y3="1.79653526" z3="6.74869263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51136079" y3="1.96410077" z3="8.92646154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42499787" y3="2.78134563" z3="9.66412237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49591032" y3="1.4951232" z3="9.11128574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.41242852" y3="0.94319743" z3="9.2275836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.49269335" y3="0.62510684" z3="10.28246291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41086508" y3="1.39375025" z3="9.13016882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50709154" y3="-0.34413982" z3="8.42565691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.95886731" y3="-1.39750132" z3="8.882014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46575748" y3="-0.45823666" z3="7.87153443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5313,-1.6988,1.9096;-3.3173,-1.7759,1.1372;-2.1778,-2.7217,2.1297;-1.6867,-1.1372,1.4754;-3.06,-1.0201,3.1698;-3.3755,.0135,2.9316;-2.2416,-.9265,3.9067;-4.2322,-1.7702,3.8026;-3.9228,-2.7989,4.061;-5.0523,-1.8613,3.0673;-4.7832,-1.0959,5.0677;-5.6706,-1.6536,5.4171;-5.0905,-.0606,4.8406;-3.7697,-1.1001,6.1799;-1.894,.0862,7.401;-1.8914,-.6025,8.2612;-1.6995,1.0946,7.8082;-.7528,-.2767,6.4385;-.7051,.4926,5.647;-.9996,-1.2265,5.929;.6158,-.414,7.126;.6523,.2544,8.0083;1.4071,-.0557,6.4438;.9742,-1.8433,7.5515;1.9785,-1.8285,8.0138;1.0672,-2.4674,6.6425;-.0116,-2.5095,8.5099;-1.0013,-2.6529,8.0434;.3546,-3.5045,8.8168;-.1539,-1.9077,9.4254;-3.4884,-2.2496,6.7043;-3.6159,-2.0759,7.8295;-3.2511,.0695,6.7359;-3.5722,1.0024,6.2624;-5.4952,2.5599,7.5202;-4.5181,3.0217,7.2912;-6.2683,3.341,7.4193;-5.6972,1.7965,6.7487;-5.5114,1.9641,8.9265;-5.425,2.7813,9.6641;-6.4959,1.4951,9.1113;-4.4124,.9432,9.2276;-4.4927,.6251,10.2825;-3.4109,1.3938,9.1302;-4.5071,-.3441,8.4257;-3.9589,-1.3975,8.882;-5.4658,-.4582,7.8715;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262049289667</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000374793714 0.000081514271 0.026647040682 0.008423177811</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.092397447 0.000045575 0.000110742 0.000216932 0.000263301 0.000380350 0.000558769 0.000846507 0.001066409 0.001354040 0.001755076 0.002084935 0.002906131 0.003727668 0.004367079 0.004612600 0.004737479 0.006265371 0.006821512 0.007306478 0.008126936 0.009436725 0.012942554 0.015153112 0.015647069 0.017677935 0.020041074 0.022723723 0.027203424 0.028881665 0.031578310 0.032846361 0.035687009 0.038479949 0.040716952 0.041548892 0.045427542 0.045565146 0.048212465 0.050553247 0.051482552 0.052124351 0.052475407 0.053377252 0.054061556 0.054952946 0.055662932 0.058974139 0.062502436 0.065722071 0.067143146 0.068191119 0.071335363 0.073085636 0.074959186 0.076513962 0.078596054 0.081026593 0.082157849 0.089743530 0.090012187 0.092556898 0.095975617 0.101930344 0.104014518 0.107392112 0.109816774 0.112722768 0.113843816 0.115646081 0.118971541 0.122173751 0.131375266 0.135968028 0.139084307 0.141017989 0.147941291 0.153011843 0.164536911 0.166317496 0.168649455 0.176740162 0.179030279 0.184272398 0.193301351 0.202785867 0.208061598 0.217960379 0.222800782 0.233792270 0.264561818 0.283074281 0.302950724 0.306717420 0.347651848 0.376707844 0.399706722 0.421362144 0.477531930 0.519255548 0.524288348 0.568176519 0.608905129 0.624556658 0.638416304 0.700817146 0.740642361 0.756527943 0.760472980 0.765289272 0.774631840 0.782586928 0.788322467 0.791184656 0.795265252 0.802488911 0.813129027 0.813858058 0.833969726 0.841664126 0.848647161 0.851107964 0.859330789 0.873916412 0.885799130 0.893947332 0.899739736 0.910208230 0.917231989 0.921864016 0.929584716 0.940925723 1.047114333 1.140377390 1.298447033</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.53507971" y3="-1.70608538" z3="1.90056331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.32283741" y3="-1.78600525" z3="1.1301132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.17877745" y3="-2.72790521" z3="2.12118843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.69282452" y3="-1.14316798" z3="1.4634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.06224907" y3="-1.02668802" z3="3.16098997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.38048596" y3="0.00582273" z3="2.92200441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.24253651" y3="-0.93035516" z3="3.89613359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23157851" y3="-1.77834539" z3="3.79732585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.91920532" y3="-2.80561103" z3="4.05770377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05250599" y3="-1.87320234" z3="3.06347407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78224954" y3="-1.10237077" z3="5.06167419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66801402" y3="-1.6614153" z3="5.413245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.09241783" y3="-0.06835705" z3="4.83290053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76807366" y3="-1.10261793" z3="6.17312369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89847886" y3="0.09195084" z3="7.39619086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70756859" y3="1.1024789" z3="7.79979355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75420745" y3="-0.27090216" z3="6.43723561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.70417914" y3="0.49773731" z3="5.64516529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99818276" y3="-1.22148831" z3="5.92791935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61175454" y3="-0.40622555" z3="7.13031866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64448965" y3="0.26434793" z3="8.01104322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.40577067" y3="-0.04942297" z3="6.45060091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.96870733" y3="-1.83444914" z3="7.56076152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97025225" y3="-1.8180548" z3="8.02870345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.06726891" y3="-2.46033424" z3="6.65354281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.02201532" y3="-2.49973919" z3="8.51467635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.00910927" y3="-2.64389822" z3="8.0430015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.34283006" y3="-3.49419285" z3="8.8247708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.1695442" y3="-1.8968377" z3="9.42865579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48123777" y3="-2.2510695" z3="6.69586388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61234952" y3="-2.08001019" z3="7.82138519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25540547" y3="0.06904004" z3="6.73093612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.58006798" y3="1.00035008" z3="6.25676359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.47684387" y3="2.56933671" z3="7.53376435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.49457859" y3="3.02290881" z3="7.31057893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.24162208" y3="3.35905019" z3="7.43766192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.68488765" y3="1.81420335" z3="6.75583563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50195668" y3="1.96232042" z3="8.93501985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.41251128" y3="2.77294456" z3="9.67968963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49029703" y3="1.49856014" z3="9.11286938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.41070861" y3="0.93214043" z3="9.23178469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.49672997" y3="0.60672343" z3="10.28404458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40581375" y3="1.3768286" z3="9.14163711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50840254" y3="-0.34968884" z3="8.42143973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96085408" y3="-1.40560021" z3="8.87335838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46785988" y3="-0.45971025" z3="7.86777838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5351,-1.7061,1.9006;-3.3228,-1.786,1.1301;-2.1788,-2.7279,2.1212;-1.6928,-1.1432,1.4634;-3.0622,-1.0267,3.161;-3.3805,.0058,2.922;-2.2425,-.9304,3.8961;-4.2316,-1.7783,3.7973;-3.9192,-2.8056,4.0577;-5.0525,-1.8732,3.0635;-4.7822,-1.1024,5.0617;-5.668,-1.6614,5.4132;-5.0924,-.0684,4.8329;-3.7681,-1.1026,6.1731;-1.8985,.092,7.3962;-1.8943,-.5937,8.2587;-1.7076,1.1025,7.7998;-.7542,-.2709,6.4372;-.7042,.4977,5.6452;-.9982,-1.2215,5.9279;.6118,-.4062,7.1303;.6445,.2643,8.011;1.4058,-.0494,6.4506;.9687,-1.8344,7.5608;1.9703,-1.8181,8.0287;1.0673,-2.4603,6.6535;-.022,-2.4997,8.5147;-1.0091,-2.6439,8.043;.3428,-3.4942,8.8248;-.1695,-1.8968,9.4287;-3.4812,-2.2511,6.6959;-3.6123,-2.08,7.8214;-3.2554,.069,6.7309;-3.5801,1.0004,6.2568;-5.4768,2.5693,7.5338;-4.4946,3.0229,7.3106;-6.2416,3.3591,7.4377;-5.6849,1.8142,6.7558;-5.502,1.9623,8.935;-5.4125,2.7729,9.6797;-6.4903,1.4986,9.1129;-4.4107,.9321,9.2318;-4.4967,.6067,10.284;-3.4058,1.3768,9.1416;-4.5084,-.3497,8.4214;-3.9609,-1.4056,8.8734;-5.4679,-.4597,7.8678;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262065516601</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000279773480 0.000057329559 0.022754482980 0.008429851673</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001608444090 0.001072296060</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.092399684 0.000046818 0.000117764 0.000224882 0.000267393 0.000363168 0.000560822 0.000846225 0.001066234 0.001353771 0.001755013 0.002084228 0.002906130 0.003728068 0.004367188 0.004612626 0.004737943 0.006264437 0.006821345 0.007306505 0.008125359 0.009436419 0.012943220 0.015153218 0.015647503 0.017681166 0.020043451 0.022728075 0.027203429 0.028881769 0.031578297 0.032846310 0.035686950 0.038479866 0.040717358 0.041548679 0.045427628 0.045565303 0.048212971 0.050553369 0.051482780 0.052124304 0.052475239 0.053377267 0.054061730 0.054952946 0.055662778 0.058971569 0.062503816 0.065722894 0.067143178 0.068191303 0.071334990 0.073085637 0.074959309 0.076514031 0.078595851 0.081025583 0.082160189 0.089743701 0.090012494 0.092556771 0.095975906 0.101930683 0.104014131 0.107392048 0.109817832 0.112722756 0.113843766 0.115646128 0.118971625 0.122173888 0.131375449 0.135968060 0.139083984 0.141017843 0.147941338 0.153011796 0.164537047 0.166317489 0.168649229 0.176740038 0.179030413 0.184272324 0.193301724 0.202786414 0.208061522 0.217958996 0.222798950 0.233791757 0.264560131 0.283074222 0.302950684 0.306717098 0.347652028 0.376707503 0.399706493 0.421361422 0.477531893 0.519255587 0.524288300 0.568176677 0.608905122 0.624556513 0.638416358 0.700817537 0.740642358 0.756527927 0.760473112 0.765289254 0.774631855 0.782586938 0.788322467 0.791184721 0.795265339 0.802488901 0.813129011 0.813857976 0.833969752 0.841663746 0.848647343 0.851108020 0.859330732 0.873916417 0.885799505 0.893947593 0.899739674 0.910208233 0.917232291 0.921863740 0.929584704 0.940925801 1.047117286 1.140377500 1.298446557</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.53965566" y3="-1.72021418" z3="1.89216634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.32863152" y3="-1.80033975" z3="1.12300158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.18589976" y3="-2.74230943" z3="2.11538496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.69649736" y3="-1.16096197" z3="1.45214051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.06340446" y3="-1.0355549" z3="3.15120426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.37880944" y3="-0.00286593" z3="2.90948792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.24271364" y3="-0.93952408" z3="3.88534671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23426527" y3="-1.78186452" z3="3.79083916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.9245038" y3="-2.80907362" z3="4.05420657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05601581" y3="-1.87670231" z3="3.0579772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78168772" y3="-1.10051483" z3="5.05361236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66853267" y3="-1.65626231" z3="5.40771789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.08964581" y3="-0.06649129" z3="4.82230137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76655879" y3="-1.10040466" z3="6.16430594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9021847" y3="0.09630367" z3="7.39341507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89853056" y3="-0.58884803" z3="8.25633313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71375069" y3="1.10733938" z3="7.79670288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7551501" y3="-0.26511806" z3="6.43724898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.70424933" y3="0.50345699" z3="5.64518726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99632804" y3="-1.21623605" z3="5.92764007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60894411" y3="-0.39782403" z3="7.13438856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.63871462" y3="0.27517943" z3="8.01339341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.40462901" y3="-0.04226637" z3="6.45596973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.96573772" y3="-1.82463146" z3="7.5696951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96537598" y3="-1.80586521" z3="8.04155541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.06862704" y3="-2.45254024" z3="6.6643877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.02782708" y3="-2.48911263" z3="8.52119959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.01276666" y3="-2.63586035" z3="8.0458987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.33727557" y3="-3.48227997" z3="8.83507546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.17997874" y3="-1.88436484" z3="9.4332041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47575426" y3="-2.24959777" z3="6.68345052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61201395" y3="-2.08278357" z3="7.80929796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25783235" y3="0.07104298" z3="6.72575981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5854431" y3="1.00275866" z3="6.25479488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.46087726" y3="2.57725733" z3="7.54825606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.47433771" y3="3.02483335" z3="7.33197832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21886759" y3="3.37403618" z3="7.45735181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.67276291" y3="1.83082711" z3="6.76301689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49466445" y3="1.95763512" z3="8.9438179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.40358162" y3="2.76094973" z3="9.69619752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48613749" y3="1.49771024" z3="9.11388106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.40999071" y3="0.9193511" z3="9.23579864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.50102107" y3="0.58692275" z3="10.28547018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40241579" y3="1.35911199" z3="9.15231385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51059004" y3="-0.35680948" z3="8.41738885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96288588" y3="-1.41544118" z3="8.8626317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47002428" y3="-0.46271569" z3="7.86295795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5397,-1.7202,1.8922;-3.3286,-1.8003,1.123;-2.1859,-2.7423,2.1154;-1.6965,-1.161,1.4521;-3.0634,-1.0356,3.1512;-3.3788,-.0029,2.9095;-2.2427,-.9395,3.8853;-4.2343,-1.7819,3.7908;-3.9245,-2.8091,4.0542;-5.056,-1.8767,3.058;-4.7817,-1.1005,5.0536;-5.6685,-1.6563,5.4077;-5.0896,-.0665,4.8223;-3.7666,-1.1004,6.1643;-1.9022,.0963,7.3934;-1.8985,-.5888,8.2563;-1.7138,1.1073,7.7967;-.7552,-.2651,6.4372;-.7042,.5035,5.6452;-.9963,-1.2162,5.9276;.6089,-.3978,7.1344;.6387,.2752,8.0134;1.4046,-.0423,6.456;.9657,-1.8246,7.5697;1.9654,-1.8059,8.0416;1.0686,-2.4525,6.6644;-.0278,-2.4891,8.5212;-1.0128,-2.6359,8.0459;.3373,-3.4823,8.8351;-.18,-1.8844,9.4332;-3.4758,-2.2496,6.6835;-3.612,-2.0828,7.8093;-3.2578,.071,6.7258;-3.5854,1.0028,6.2548;-5.4609,2.5773,7.5483;-4.4743,3.0248,7.332;-6.2189,3.374,7.4574;-5.6728,1.8308,6.763;-5.4947,1.9576,8.9438;-5.4036,2.7609,9.6962;-6.4861,1.4977,9.1139;-4.41,.9194,9.2358;-4.501,.5869,10.2855;-3.4024,1.3591,9.1523;-4.5106,-.3568,8.4174;-3.9629,-1.4154,8.8626;-5.47,-.4627,7.863;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262071793975</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000333496623 0.000058845474 0.018603162470 0.005047080573</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.092401544 0.000051539 0.000115914 0.000217136 0.000261744 0.000373866 0.000561388 0.000846336 0.001066282 0.001353703 0.001754969 0.002084460 0.002906128 0.003727882 0.004367182 0.004612662 0.004737903 0.006264728 0.006821256 0.007306499 0.008124812 0.009436514 0.012943498 0.015153250 0.015647776 0.017681794 0.020045046 0.022730741 0.027203499 0.028881862 0.031578311 0.032846296 0.035686964 0.038479808 0.040717585 0.041548967 0.045427766 0.045565285 0.048214052 0.050553419 0.051482859 0.052124281 0.052475032 0.053377266 0.054061874 0.054953815 0.055662633 0.058969835 0.062503686 0.065723307 0.067143185 0.068191882 0.071334821 0.073085528 0.074959134 0.076514158 0.078595287 0.081024846 0.082160752 0.089744402 0.090012585 0.092556714 0.095976166 0.101930372 0.104014001 0.107392104 0.109818923 0.112722755 0.113843769 0.115646209 0.118972028 0.122173973 0.131375533 0.135968152 0.139083405 0.141017808 0.147941275 0.153011765 0.164537024 0.166317465 0.168649240 0.176739924 0.179030034 0.184272604 0.193301669 0.202786033 0.208061157 0.217959585 0.222797354 0.233790856 0.264557828 0.283074158 0.302950918 0.306716882 0.347651767 0.376707170 0.399706356 0.421360814 0.477531889 0.519255613 0.524288321 0.568176694 0.608905106 0.624556520 0.638416420 0.700817568 0.740642467 0.756527911 0.760473275 0.765289366 0.774631851 0.782586921 0.788322338 0.791184757 0.795265273 0.802488950 0.813129011 0.813858160 0.833969717 0.841663550 0.848647308 0.851108020 0.859330690 0.873916441 0.885799703 0.893947535 0.899739676 0.910208289 0.917232174 0.921863453 0.929584758 0.940926043 1.047117626 1.140377411 1.298448105</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.54046824" y3="-1.73298874" z3="1.88971679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.32924147" y3="-1.81061195" z3="1.12009636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.19264287" y3="-2.75653072" z3="2.11577845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6937987" y3="-1.17956513" z3="1.44899837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.06152998" y3="-1.04228557" z3="3.14661141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.37096068" y3="-0.00840979" z3="2.90210632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.24095575" y3="-0.94908488" z3="3.88128139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23707712" y3="-1.78061463" z3="3.78699384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93320943" y3="-2.80898094" z3="4.05277402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05891256" y3="-1.87232704" z3="3.05382592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78129998" y3="-1.09363247" z3="5.04803748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67120761" y3="-1.64412816" z3="5.40295599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.08407129" y3="-0.0584927" z3="4.81479528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76684823" y3="-1.09670536" z3="6.15937296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90386891" y3="0.09731377" z3="7.39371276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90051929" y3="-0.5893578" z3="8.25537807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7158775" y3="1.10772756" z3="7.79877401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75610223" y3="-0.26215381" z3="6.43774459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.70593724" y3="0.50686982" z3="5.64606177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99576263" y3="-1.21338902" z3="5.92762892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60794267" y3="-0.39314504" z3="7.13526198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.63690641" y3="0.28049902" z3="8.01378937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.40338198" y3="-0.0372142" z3="6.45676118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9662692" y3="-1.81921602" z3="7.57162562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9658054" y3="-1.79885906" z3="8.04356594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.07000923" y3="-2.44768295" z3="6.66684661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.02646953" y3="-2.48425743" z3="8.52355496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.01105354" y3="-2.63306478" z3="8.04823086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.34004767" y3="-3.47653572" z3="8.83854523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.17976077" y3="-1.87881132" z3="9.43486566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47645633" y3="-2.2473765" z3="6.67507995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61369682" y3="-2.08455545" z3="7.80112764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25924697" y3="0.07321138" z3="6.72540592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5864156" y3="1.00610907" z3="6.25636499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.45573216" y3="2.5805185" z3="7.55689167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.46775308" y3="3.0264945" z3="7.34421051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21151887" y3="3.37953537" z3="7.46848614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.66810215" y3="1.83820429" z3="6.76802582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49336102" y3="1.95469807" z3="8.94943037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.40196973" y3="2.7543198" z3="9.70561817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48606724" y3="1.49613098" z3="9.11568472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.41135678" y3="0.91292655" z3="9.23847749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.50503475" y3="0.5757796" z3="10.28643185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40271303" y3="1.35094881" z3="9.15895563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51253168" y3="-0.35948644" z3="8.4142366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96640221" y3="-1.42037571" z3="8.85619069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47191261" y3="-0.46211049" z3="7.85904158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5405,-1.733,1.8897;-3.3292,-1.8106,1.1201;-2.1926,-2.7565,2.1158;-1.6938,-1.1796,1.449;-3.0615,-1.0423,3.1466;-3.371,-.0084,2.9021;-2.241,-.9491,3.8813;-4.2371,-1.7806,3.787;-3.9332,-2.809,4.0528;-5.0589,-1.8723,3.0538;-4.7813,-1.0936,5.048;-5.6712,-1.6441,5.403;-5.0841,-.0585,4.8148;-3.7668,-1.0967,6.1594;-1.9039,.0973,7.3937;-1.9005,-.5894,8.2554;-1.7159,1.1077,7.7988;-.7561,-.2622,6.4377;-.7059,.5069,5.6461;-.9958,-1.2134,5.9276;.6079,-.3931,7.1353;.6369,.2805,8.0138;1.4034,-.0372,6.4568;.9663,-1.8192,7.5716;1.9658,-1.7989,8.0436;1.07,-2.4477,6.6668;-.0265,-2.4843,8.5236;-1.0111,-2.6331,8.0482;.34,-3.4765,8.8385;-.1798,-1.8788,9.4349;-3.4765,-2.2474,6.6751;-3.6137,-2.0846,7.8011;-3.2592,.0732,6.7254;-3.5864,1.0061,6.2564;-5.4557,2.5805,7.5569;-4.4678,3.0265,7.3442;-6.2115,3.3795,7.4685;-5.6681,1.8382,6.768;-5.4934,1.9547,8.9494;-5.402,2.7543,9.7056;-6.4861,1.4961,9.1157;-4.4114,.9129,9.2385;-4.505,.5758,10.2864;-3.4027,1.3509,9.159;-4.5125,-.3595,8.4142;-3.9664,-1.4204,8.8562;-5.4719,-.4621,7.859;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262072775429</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000250345298 0.000037822088 0.005788238976 0.001606397565</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001797517282 0.001198344855</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.092400825 0.000052619 0.000107807 0.000209104 0.000259735 0.000376569 0.000561408 0.000846443 0.001066511 0.001354076 0.001754920 0.002084433 0.002906125 0.003728821 0.004367319 0.004613184 0.004738142 0.006264631 0.006821501 0.007306485 0.008124701 0.009436525 0.012944113 0.015153332 0.015648412 0.017682653 0.020046701 0.022733270 0.027203597 0.028881944 0.031578341 0.032846301 0.035687028 0.038479752 0.040717614 0.041548028 0.045427681 0.045565332 0.048213882 0.050553454 0.051483172 0.052124309 0.052474762 0.053377277 0.054062057 0.054953270 0.055662876 0.058966603 0.062503612 0.065723849 0.067143194 0.068191595 0.071334719 0.073085865 0.074959101 0.076514635 0.078594960 0.081023271 0.082161690 0.089744278 0.090012896 0.092556687 0.095976487 0.101930046 0.104014044 0.107392050 0.109819514 0.112722705 0.113843810 0.115646220 0.118971900 0.122174251 0.131375634 0.135968184 0.139082399 0.141017914 0.147941248 0.153011770 0.164536994 0.166317480 0.168649399 0.176739909 0.179029867 0.184272528 0.193301729 0.202785767 0.208060654 0.217957508 0.222795991 0.233789625 0.264553873 0.283073930 0.302949778 0.306716489 0.347650803 0.376706932 0.399706750 0.421360282 0.477531586 0.519255519 0.524288035 0.568176607 0.608905100 0.624556511 0.638416377 0.700817436 0.740642129 0.756527608 0.760473311 0.765289251 0.774631832 0.782586908 0.788322145 0.791184775 0.795265066 0.802488900 0.813129033 0.813857930 0.833969686 0.841662490 0.848647285 0.851107993 0.859330672 0.873916342 0.885799761 0.893947179 0.899739694 0.910208163 0.917231898 0.921863344 0.929584771 0.940926116 1.047112474 1.140377330 1.298446769</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.54015643" y3="-1.73685786" z3="1.88990552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.32852474" y3="-1.81359479" z3="1.11975939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.19440321" y3="-2.76087846" z3="2.11703155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.69212315" y3="-1.18535337" z3="1.4493865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.06085846" y3="-1.0442478" z3="3.14587663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.36816218" y3="-0.00995751" z3="2.90037283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.24063748" y3="-0.95208158" z3="3.88110444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23825306" y3="-1.77993191" z3="3.78594413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93650772" y3="-2.8087581" z3="4.05245369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05991675" y3="-1.87039037" z3="3.05238041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78169807" y3="-1.09128151" z3="5.04635822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67266854" y3="-1.64014157" z3="5.4013493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.08275634" y3="-0.05573123" z3="4.81245417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76737745" y3="-1.09544028" z3="6.15791616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9045103" y3="0.09721002" z3="7.39395086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90143107" y3="-0.59021235" z3="8.25506017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71651025" y3="1.10728178" z3="7.79991809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75665728" y3="-0.26154231" z3="6.43780654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.70708683" y3="0.5076222" z3="5.6462042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99589686" y3="-1.21284747" z3="5.92762472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.607613" y3="-0.39177162" z3="7.13503126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6364392" y3="0.28204489" z3="8.01343443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.40268604" y3="-0.03552683" z3="6.45624425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.96689797" y3="-1.81755279" z3="7.57158485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96660558" y3="-1.79650684" z3="8.04318637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.07070422" y3="-2.44616258" z3="6.66690222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.02511414" y3="-2.48296521" z3="8.52406722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.00971516" y3="-2.63277549" z3="8.04905142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.34226311" y3="-3.47482194" z3="8.83942149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.17868012" y3="-1.87724255" z3="9.43515498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47716767" y3="-2.24669075" z3="6.67268138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61483016" y3="-2.08477019" z3="7.79889242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2596976" y3="0.07391052" z3="6.72518226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.58670282" y3="1.00734003" z3="6.25708362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.45398822" y3="2.58177099" z3="7.55922193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.46524713" y3="3.02675776" z3="7.34788818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.20865853" y3="3.38200532" z3="7.4717269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.66691003" y3="1.84108103" z3="6.76898847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49329824" y3="1.95369921" z3="8.95066004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.40207713" y3="2.75201614" z3="9.70818532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48645876" y3="1.49557248" z3="9.11530798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.41221677" y3="0.91086368" z3="9.23913005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.50694308" y3="0.57265095" z3="10.28655797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4032418" y3="1.34824974" z3="9.16087311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51348042" y3="-0.36049854" z3="8.41360316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.9674361" y3="-1.42186127" z3="8.85433857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47269309" y3="-0.46234436" z3="7.85809447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5402,-1.7369,1.8899;-3.3285,-1.8136,1.1198;-2.1944,-2.7609,2.117;-1.6921,-1.1854,1.4494;-3.0609,-1.0442,3.1459;-3.3682,-.01,2.9004;-2.2406,-.9521,3.8811;-4.2383,-1.7799,3.7859;-3.9365,-2.8088,4.0525;-5.0599,-1.8704,3.0524;-4.7817,-1.0913,5.0464;-5.6727,-1.6401,5.4013;-5.0828,-.0557,4.8125;-3.7674,-1.0954,6.1579;-1.9045,.0972,7.394;-1.9014,-.5902,8.2551;-1.7165,1.1073,7.7999;-.7567,-.2615,6.4378;-.7071,.5076,5.6462;-.9959,-1.2128,5.9276;.6076,-.3918,7.135;.6364,.282,8.0134;1.4027,-.0355,6.4562;.9669,-1.8176,7.5716;1.9666,-1.7965,8.0432;1.0707,-2.4462,6.6669;-.0251,-2.483,8.5241;-1.0097,-2.6328,8.0491;.3423,-3.4748,8.8394;-.1787,-1.8772,9.4352;-3.4772,-2.2467,6.6727;-3.6148,-2.0848,7.7989;-3.2597,.0739,6.7252;-3.5867,1.0073,6.2571;-5.454,2.5818,7.5592;-4.4652,3.0268,7.3479;-6.2087,3.382,7.4717;-5.6669,1.8411,6.769;-5.4933,1.9537,8.9507;-5.4021,2.752,9.7082;-6.4865,1.4956,9.1153;-4.4122,.9109,9.2391;-4.5069,.5727,10.2866;-3.4032,1.3482,9.1609;-4.5135,-.3605,8.4136;-3.9674,-1.4219,8.8543;-5.4727,-.4623,7.8581;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.262072922898</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="135">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-1037.86982859 20.40693300 25.88249926 37.94948320 47.69443505 51.37948860 82.62189175 89.61049258 93.84076317 119.37572587 130.69829488 144.54619815 163.23934509 200.77046205 210.45402680 241.85077405 256.23968222 263.51005965 266.60468826 307.51845603 315.83892426 322.32874419 335.33220205 343.39717823 393.50684496 429.30158732 442.36308028 473.03767685 487.44780892 523.46047054 586.14923798 627.98334524 669.58338530 749.11611853 753.28983441 775.44910133 792.79270509 810.09979912 838.43777743 852.22507077 864.94644262 874.17891182 895.09148859 912.66441565 921.89833833 941.76238260 964.61275237 994.41371583 1004.30704118 1013.02148701 1042.98809366 1047.97022410 1054.16942267 1081.06607179 1093.55128221 1115.97291593 1123.37319602 1127.88061879 1133.16324417 1136.52941985 1141.57742139 1157.66370014 1163.45645663 1190.31336522 1220.61755146 1240.08855774 1261.58154711 1267.08561042 1274.60737152 1288.46066807 1309.63451417 1322.28418888 1337.24856127 1341.54278506 1344.22746067 1351.19606051 1367.37115781 1384.55777932 1388.42134217 1397.79950191 1403.37310234 1404.91234529 1416.48156302 1420.06649002 1432.94537950 1433.68556242 1435.42312942 1464.29079056 1472.83831028 1482.48226007 1484.78932621 1486.00278898 1487.39722040 1488.57068456 1491.03343304 1494.22645739 1498.57013400 1499.83854071 1501.93333691 1502.98941901 1507.24788780 1512.26196164 1538.96665132 1633.82161816 1682.94899099 1812.00807781 2972.91479541 3022.75482688 3028.34177162 3028.96357457 3032.27733410 3032.58511880 3032.65133536 3036.13671071 3038.13731912 3041.58986390 3047.40911745 3051.86485789 3059.41187554 3076.50093238 3081.76372221 3084.88774970 3088.12805136 3088.51269675 3100.61904762 3111.28255985 3120.08479983 3120.56561510 3121.01627350 3124.06978616 3127.87677220 3129.06560252 3129.97768988 3133.38456316 3203.53365447</array>
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                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.0536,-2.7746,.5402;-4.1821,-3.8619,.3931;-4.5654,-2.262,-.2935;-4.5718,-2.4979,1.4742;-2.5765,-2.3951,.5912;-2.0939,-2.8926,1.4538;-2.4825,-1.309,.7739;-1.8235,-2.7634,-.6873;-2.286,-2.2567,-1.5533;-1.9147,-3.8497,-.8696;-.3325,-2.3975,-.6498;.1518,-2.7631,-1.5733;.1552,-2.8827,.213;-.1318,-.9075,-.5856;.24,1.1689,.8183;.512,1.8153,-.0315;.8851,1.4737,1.6617;-1.2236,1.4181,1.2138;-1.4389,.8484,2.1357;-1.8848,1,.4325;-1.5615,2.904,1.4192;-.6587,3.4403,1.7709;-2.3053,3.0032,2.2295;-2.1234,3.6075,.1774;-2.3439,4.6581,.4415;-3.097,3.1471,-.0766;-1.2253,3.5769,-1.0582;-1.0754,2.5484,-1.4288;-1.6734,4.1608,-1.8806;-.2303,4.0071,-.8451;-.4738,-.2314,-1.6347;.4543,.3996,-1.8673;.521,-.2755,.4733;.8142,-.9252,1.3035;3.4814,-1.6016,1.6038;2.9934,-1.0574,2.432;4.2125,-2.3004,2.045;2.7105,-2.2084,1.0978;4.1701,-.6397,.6381;5.0128,-.1506,1.1577;4.6222,-1.2169,-.19;3.2833,.4592,.0503;3.9005,1.1212,-.5832;2.8723,1.1077,.8414;2.1792,-.0337,-.8696;1.6859,.7729,-1.721;2.2818,-1.1019,-1.1653;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.0535715" y3="-2.77455099" z3="0.54022721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18211287" y3="-3.86192459" z3="0.39314227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.56541681" y3="-2.26199619" z3="-0.29347039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57176787" y3="-2.49786917" z3="1.4741942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.57649632" y3="-2.39513268" z3="0.59115255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.09390037" y3="-2.89255847" z3="1.45378388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.48253987" y3="-1.30904773" z3="0.77393295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.82346585" y3="-2.76343459" z3="-0.68731309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28595465" y3="-2.25670216" z3="-1.55327342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91467956" y3="-3.84965494" z3="-0.86961803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.33253593" y3="-2.39746138" z3="-0.64980181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="0.15179486" y3="-2.76307629" z3="-1.57329726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.15517147" y3="-2.88268087" z3="0.21299313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.13183378" y3="-0.90748839" z3="-0.58558507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.23995482" y3="1.16888233" z3="0.81831252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.51199844" y3="1.81528929" z3="-0.03152191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.88514441" y3="1.4736526" z3="1.66166527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22357927" y3="1.41808663" z3="1.21384625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43894345" y3="0.84840925" z3="2.13568761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.88479702" y3="1.00001023" z3="0.43249755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.56149399" y3="2.90401348" z3="1.41915186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65866828" y3="3.4402933" z3="1.77094934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.30531373" y3="3.00315148" z3="2.22952655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.12338765" y3="3.60746829" z3="0.17740168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.34392035" y3="4.65812513" z3="0.44150729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-3.09697925" y3="3.1470668" z3="-0.07661905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-1.22533046" y3="3.57685752" z3="-1.05817133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.07543644" y3="2.54840124" z3="-1.42875431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-1.67341834" y3="4.16079117" z3="-1.88062673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.23032715" y3="4.0071054" z3="-0.84505506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.47375365" y3="-0.23141024" z3="-1.63467598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.45425422" y3="0.39962596" z3="-1.86730281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.5210242" y3="-0.27552671" z3="0.47333506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.81423174" y3="-0.92523614" z3="1.30354372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="3.48135811" y3="-1.60158997" z3="1.6037673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.99341045" y3="-1.05736238" z3="2.432023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.21251333" y3="-2.30035509" z3="2.04501212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.7104659" y3="-2.20836001" z3="1.09782109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="4.17007427" y3="-0.6397002" z3="0.6380771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="5.01283551" y3="-0.1506126" z3="1.15771407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="4.62218793" y3="-1.21690748" z3="-0.19004238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="3.28326363" y3="0.45916737" z3="0.05027187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="3.90048807" y3="1.12119183" z3="-0.5831504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.87226051" y3="1.1077035" z3="0.84143464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="2.17918063" y3="-0.03371676" z3="-0.86960683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="1.68592491" y3="0.77291207" z3="-1.72104778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="2.2818029" y3="-1.10193337" z3="-1.16529816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.0536,-2.7746,.5402;-4.1821,-3.8619,.3931;-4.5654,-2.262,-.2935;-4.5718,-2.4979,1.4742;-2.5765,-2.3951,.5912;-2.0939,-2.8926,1.4538;-2.4825,-1.309,.7739;-1.8235,-2.7634,-.6873;-2.286,-2.2567,-1.5533;-1.9147,-3.8497,-.8696;-.3325,-2.3975,-.6498;.1518,-2.7631,-1.5733;.1552,-2.8827,.213;-.1318,-.9075,-.5856;.24,1.1689,.8183;.512,1.8153,-.0315;.8851,1.4737,1.6617;-1.2236,1.4181,1.2138;-1.4389,.8484,2.1357;-1.8848,1,.4325;-1.5615,2.904,1.4192;-.6587,3.4403,1.7709;-2.3053,3.0032,2.2295;-2.1234,3.6075,.1774;-2.3439,4.6581,.4415;-3.097,3.1471,-.0766;-1.2253,3.5769,-1.0582;-1.0754,2.5484,-1.4288;-1.6734,4.1608,-1.8806;-.2303,4.0071,-.8451;-.4738,-.2314,-1.6347;.4543,.3996,-1.8673;.521,-.2755,.4733;.8142,-.9252,1.3035;3.4814,-1.6016,1.6038;2.9934,-1.0574,2.432;4.2125,-2.3004,2.045;2.7105,-2.2084,1.0978;4.1701,-.6397,.6381;5.0128,-.1506,1.1577;4.6222,-1.2169,-.19;3.2833,.4592,.0503;3.9005,1.1212,-.5832;2.8723,1.1077,.8414;2.1792,-.0337,-.8696;1.6859,.7729,-1.721;2.2818,-1.1019,-1.1653;</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">-739.262072922898</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429872247161</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832200675737</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">0.447591721026</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451368459303</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810704463595</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">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053687335</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">0.000117824815</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380107960368</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881964962530</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">-739.262072922898</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429872247161</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832200675737</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">0.447591721026</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451368459303</scalar>
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               <formula concise="C15H30O2">
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               </formula>
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            </module>
         </module>
      </module>
   </module>
</module>
