<?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="-4.1892189" y3="-1.95650635" z3="2.90962572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.17154207" y3="-1.57005216" z3="3.09502989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65679905" y3="-1.29470127" z3="2.16103632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.08860136" y3="-2.95888043" z3="2.45573126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02534994" y3="-2.00870754" z3="4.18681605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.06694138" y3="-2.2673023" z3="3.92497491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.0719619" y3="-0.99966017" z3="4.63258255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54337518" y3="-3.03037518" z3="5.22327451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.61225836" y3="-4.03831558" z3="4.77537519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22863698" y3="-3.03359073" z3="6.08966943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.1011759" y3="-2.85657799" z3="5.73667791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.40784143" y3="-2.73887399" z3="4.88708931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.80984441" y3="-3.76970563" z3="6.27966027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90397948" y3="-1.7140357" z3="6.69654889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83007203" y3="0.57652344" z3="6.97691707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.94956365" y3="0.5232636" z3="8.07112579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.0885075" y3="1.60930364" z3="6.6895263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.36888523" y3="0.33249398" z3="6.57016778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.24794154" y3="1.13679693" z3="7.01290548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28588409" y3="0.44934822" z3="5.47349886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2224543" y3="-1.02118486" z3="6.96861089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.24305834" y3="-1.09083426" z3="6.54759906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.34981246" y3="-1.83860307" z3="6.48789755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.2888763" y3="-1.27301055" z3="8.47483956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.72514423" y3="-1.22238304" z3="8.90623925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.87558759" y3="-0.46418339" z3="8.95014156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90098355" y3="-2.62750542" z3="8.82042074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.92484049" y3="-2.72241957" z3="8.41561553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.95445698" y3="-2.77804595" z3="9.91221065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.2947362" y3="-3.44957095" z3="8.39957257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.97021763" y3="-2.01455788" z3="7.95729974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.48105672" y3="-1.18492814" z3="8.4390744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78886273" y3="-0.37875824" z3="6.29555535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87004608" y3="-0.22893157" z3="5.21136507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.86326319" y3="4.04909831" z3="7.1187244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.23901913" y3="4.27433145" z3="6.23485766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.68274741" y3="4.84079584" z3="7.86573511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.92050076" y3="4.12016411" z3="6.80513993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5440105" y3="2.66984142" z3="7.68962324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.49237438" y3="2.63408938" z3="8.01612584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14126606" y3="2.48425561" z3="8.59762633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.82184366" y3="1.551077" z3="6.68855471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.28038172" y3="1.7276626" z3="5.74165235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.89514551" y3="1.57324674" z3="6.41645814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55659987" y3="0.14038232" z3="7.22061436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29528453" y3="-0.04294873" z3="8.45006811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19240392" y3="-0.61818665" z3="6.71549628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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:-4.1892,-1.9565,2.9096;-3.1715,-1.5701,3.095;-4.6568,-1.2947,2.161;-4.0886,-2.9589,2.4557;-5.0253,-2.0087,4.1868;-6.0669,-2.2673,3.925;-5.072,-.9997,4.6326;-4.5434,-3.0304,5.2233;-4.6123,-4.0383,4.7754;-5.2286,-3.0336,6.0897;-3.1012,-2.8566,5.7367;-2.4078,-2.7389,4.8871;-2.8098,-3.7697,6.2797;-2.904,-1.714,6.6965;-1.8301,.5765,6.9769;-1.9496,.5233,8.0711;-2.0885,1.6093,6.6895;-.3689,.3325,6.5702;.2479,1.1368,7.0129;-.2859,.4493,5.4735;.2225,-1.0212,6.9686;1.2431,-1.0908,6.5476;-.3498,-1.8386,6.4879;.2889,-1.273,8.4748;-.7251,-1.2224,8.9062;.8756,-.4642,8.9501;.901,-2.6275,8.8204;1.9248,-2.7224,8.4156;.9545,-2.778,9.9122;.2947,-3.4496,8.3996;-2.9702,-2.0146,7.9573;-3.4811,-1.1849,8.4391;-2.7889,-.3788,6.2956;-2.87,-.2289,5.2114;-4.8633,4.0491,7.1187;-4.239,4.2743,6.2349;-4.6827,4.8408,7.8657;-5.9205,4.1202,6.8051;-4.544,2.6698,7.6896;-3.4924,2.6341,8.0161;-5.1413,2.4843,8.5976;-4.8218,1.5511,6.6886;-4.2804,1.7277,5.7417;-5.8951,1.5732,6.4165;-4.5566,.1404,7.2206;-4.2953,-.0429,8.4501;-5.1924,-.6182,6.7155;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261720248106</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001872338529 0.000481372102 0.039722238895 0.008421467126</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095833846 0.000095798 0.000174478 0.000222511 0.000334622 0.000390089 0.000677687 0.000874248 0.001098391 0.001513970 0.001870189 0.002950145 0.003111377 0.003290794 0.004054849 0.004734429 0.004837129 0.005876475 0.006819190 0.008336408 0.008909067 0.009641456 0.010749532 0.015730352 0.017993686 0.018614679 0.021035142 0.023408972 0.026532075 0.028248264 0.028862080 0.032402835 0.036636658 0.038833423 0.039168117 0.043301867 0.045127596 0.047080134 0.050296530 0.050930762 0.051310215 0.052126440 0.052459115 0.053119972 0.054603117 0.055401222 0.056344575 0.059596177 0.061758542 0.062622908 0.067433125 0.068804734 0.070373491 0.071942534 0.076031023 0.077014266 0.077718676 0.079217804 0.081015736 0.087208944 0.089952839 0.093900456 0.099186978 0.103683348 0.106963056 0.109259312 0.112221050 0.113662265 0.114419799 0.116348239 0.118791025 0.122133744 0.123447275 0.133194819 0.142456047 0.146674844 0.150777974 0.153443756 0.153804531 0.166703085 0.170654948 0.173576546 0.177007034 0.186504464 0.190635885 0.207666247 0.210901348 0.215000192 0.226425400 0.241348625 0.259265777 0.265401211 0.302175406 0.312590670 0.356131061 0.366482662 0.395173316 0.451883525 0.466034764 0.525994509 0.542861766 0.564378219 0.593157649 0.636871762 0.655788798 0.699347976 0.751860556 0.762200778 0.764646329 0.768972075 0.773184188 0.773650885 0.788425808 0.793427594 0.797442137 0.802831341 0.809352452 0.811303030 0.825439830 0.835801923 0.839182456 0.849031411 0.854011572 0.868271334 0.880923201 0.891039604 0.900044902 0.916267100 0.922112405 0.923090947 0.924905843 0.935580259 1.045816250 1.118678600 1.289100333</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="-4.18948881" y3="-1.96069692" z3="2.91033898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.1706525" y3="-1.57730077" z3="3.09544867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.6552763" y3="-1.29789839" z3="2.16145965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.09190577" y3="-2.96363275" z3="2.4571112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02561542" y3="-2.00918098" z3="4.1876606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.06847221" y3="-2.26305291" z3="3.92602192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.0669117" y3="-0.99942575" z3="4.63239238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5477125" y3="-3.03186951" z3="5.22502134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.61938165" y3="-4.03976494" z3="4.77720785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2343734" y3="-3.03345996" z3="6.09047491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10599365" y3="-2.86168257" z3="5.74039093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.41029611" y3="-2.75582898" z3="4.89104185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.82166864" y3="-3.77214157" z3="6.29173569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90338364" y3="-1.71278348" z3="6.69379628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82259315" y3="0.57782312" z3="6.96416377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.94814693" y3="0.52375743" z3="8.05754465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08196762" y3="1.60988031" z3="6.6737881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35597465" y3="0.33895484" z3="6.56982344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.25561998" y3="1.14276053" z3="7.02140495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26214794" y3="0.46009163" z3="5.47439475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23317547" y3="-1.0155536" z3="6.96881918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25610673" y3="-1.08531237" z3="6.55326675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33784407" y3="-1.8309462" z3="6.48342011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.2908668" y3="-1.27095541" z3="8.47489804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.72594478" y3="-1.22183436" z3="8.90001471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.87525123" y3="-0.46356096" z3="8.95567474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90091936" y3="-2.62646436" z3="8.82037634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.9259074" y3="-2.72181576" z3="8.4184158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.95108505" y3="-2.77866374" z3="9.91211852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.29511118" y3="-3.44735426" z3="8.3966283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.97950629" y3="-1.99980749" z3="7.95482786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.52077896" y3="-1.16006473" z3="8.4246337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77356406" y3="-0.38198107" z3="6.27935432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84281446" y3="-0.24014444" z3="5.19255634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.860255" y3="4.04617165" z3="7.12630717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.23627357" y3="4.26604492" z3="6.24096099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.67542023" y3="4.83899907" z3="7.87095788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.91761067" y3="4.12081726" z3="6.81386534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54646959" y3="2.66629844" z3="7.69888775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.49372388" y3="2.62439993" z3="8.02120525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14205031" y3="2.48639679" z3="8.60941982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83443634" y3="1.55063314" z3="6.69663361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.29610589" y3="1.7254624" z3="5.74838466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.90904077" y3="1.57768799" z3="6.42993463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56880513" y3="0.13943028" z3="7.21465042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3022263" y3="-0.05107101" z3="8.44197914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19669432" y3="-0.62202324" z3="6.70593855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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:-4.1895,-1.9607,2.9103;-3.1707,-1.5773,3.0954;-4.6553,-1.2979,2.1615;-4.0919,-2.9636,2.4571;-5.0256,-2.0092,4.1877;-6.0685,-2.2631,3.926;-5.0669,-.9994,4.6324;-4.5477,-3.0319,5.225;-4.6194,-4.0398,4.7772;-5.2344,-3.0335,6.0905;-3.106,-2.8617,5.7404;-2.4103,-2.7558,4.891;-2.8217,-3.7721,6.2917;-2.9034,-1.7128,6.6938;-1.8226,.5778,6.9642;-1.9481,.5238,8.0575;-2.082,1.6099,6.6738;-.356,.339,6.5698;.2556,1.1428,7.0214;-.2621,.4601,5.4744;.2332,-1.0156,6.9688;1.2561,-1.0853,6.5533;-.3378,-1.8309,6.4834;.2909,-1.271,8.4749;-.7259,-1.2218,8.9;.8753,-.4636,8.9557;.9009,-2.6265,8.8204;1.9259,-2.7218,8.4184;.9511,-2.7787,9.9121;.2951,-3.4474,8.3966;-2.9795,-1.9998,7.9548;-3.5208,-1.1601,8.4246;-2.7736,-.382,6.2794;-2.8428,-.2401,5.1926;-4.8603,4.0462,7.1263;-4.2363,4.266,6.241;-4.6754,4.839,7.871;-5.9176,4.1208,6.8139;-4.5465,2.6663,7.6989;-3.4937,2.6244,8.0212;-5.1421,2.4864,8.6094;-4.8344,1.5506,6.6966;-4.2961,1.7255,5.7484;-5.909,1.5777,6.4299;-4.5688,.1394,7.2147;-4.3022,-.0511,8.442;-5.1967,-.622,6.7059;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262005076979</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001654613295 0.000345563825 0.021009171114 0.008421599193</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095861053 0.000097058 0.000166044 0.000219469 0.000332097 0.000372178 0.000677759 0.000870063 0.001087234 0.001511372 0.001826408 0.002961450 0.003101304 0.003254089 0.004055830 0.004721309 0.004797848 0.005894278 0.006828538 0.008370024 0.008922221 0.009761873 0.010744104 0.015920606 0.017996415 0.018707279 0.021200215 0.023466235 0.026571048 0.028389298 0.028886638 0.032402831 0.036624689 0.038832872 0.039166443 0.043304004 0.045162850 0.047094359 0.050296464 0.050930804 0.051309710 0.052126583 0.052458911 0.053121844 0.054617705 0.055401330 0.056353264 0.059603534 0.061758473 0.062623007 0.067433479 0.068802440 0.070378872 0.071941777 0.076053467 0.077015338 0.077719272 0.079218716 0.081033763 0.087207696 0.089977538 0.093910592 0.099190141 0.103683482 0.106962873 0.109274001 0.112222672 0.113662906 0.114427988 0.116352331 0.118796168 0.122133556 0.123470491 0.133195319 0.142456297 0.146676384 0.150781994 0.153444475 0.153807243 0.166705632 0.170661134 0.173576382 0.177008736 0.186504449 0.190636131 0.207666689 0.210903846 0.215001922 0.226429832 0.241348247 0.259271900 0.265416253 0.302208322 0.312643030 0.356131499 0.366526986 0.395245907 0.451988810 0.466122915 0.526019482 0.542861757 0.564393135 0.593159149 0.636871984 0.655794061 0.699351583 0.751862445 0.762200746 0.764646258 0.768972695 0.773185041 0.773650878 0.788426738 0.793427912 0.797442118 0.802831339 0.809352611 0.811303063 0.825440636 0.835803649 0.839183337 0.849032202 0.854012313 0.868271978 0.880923961 0.891039889 0.900044939 0.916274642 0.922112786 0.923091519 0.924905868 0.935583541 1.045970372 1.118754150 1.289099090</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="-4.1886273" y3="-1.97358627" z3="2.90828958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.16656116" y3="-1.59830994" z3="3.09253099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64857276" y3="-1.30947991" z3="2.15692464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.09955613" y3="-2.97908109" z3="2.45888962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02533465" y3="-2.0100239" z3="4.1855952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.07010204" y3="-2.25747624" z3="3.92521759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.05906139" y3="-0.9976668" z3="4.62497954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55450112" y3="-3.03088242" z3="5.22799265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.63206601" y3="-4.04032267" z3="4.78448462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24239274" y3="-3.02511367" z3="6.09257612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11235473" y3="-2.86758567" z3="5.74460876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.41404412" y3="-2.7742561" z3="4.89581043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.83699584" y3="-3.77629591" z3="6.30346133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90248155" y3="-1.71412312" z3="6.69224305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82067255" y3="0.57934534" z3="6.95325917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.95167164" y3="0.52972812" z3="8.04623216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08165191" y3="1.60929482" z3="6.65621204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34936161" y3="0.34715474" z3="6.5700153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.25434975" y3="1.15222116" z3="7.03037271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24533844" y3="0.4733471" z3="5.47597817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24336653" y3="-1.00579352" z3="6.96887766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.27045485" y3="-1.06855742" z3="6.56206016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31950612" y3="-1.8219183" z3="6.47509378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28951024" y3="-1.26689552" z3="8.47448429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.73097509" y3="-1.22162027" z3="8.8912039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.86852052" y3="-0.46032368" z3="8.96330553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89930399" y3="-2.62266781" z3="8.81951181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.92757721" y3="-2.71495096" z3="8.42510139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.94126804" y3="-2.77900757" z3="9.911083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.29804003" y3="-3.44289191" z3="8.38795549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.9789284" y3="-1.99556951" z3="7.95307693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.53360841" y3="-1.15268502" z3="8.42097933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.766905" y3="-0.38599818" z3="6.26952178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82982139" y3="-0.25143313" z3="5.18113315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.85152454" y3="4.04559777" z3="7.14115861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.22924508" y3="4.26466934" z3="6.25451394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.6575509" y3="4.83324711" z3="7.88899851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.90957582" y3="4.12976179" z3="6.83332774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54583892" y3="2.66055299" z3="7.70510643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.49296727" y3="2.60943816" z3="8.0254901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14087663" y3="2.47917822" z3="8.61568524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.84275542" y3="1.55289499" z3="6.69634956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.31059096" y3="1.73182487" z3="5.74542081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.91950337" y3="1.583492" z3="6.43781316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57644686" y3="0.13920874" z3="7.20309109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.31291013" y3="-0.05531959" z3="8.43103941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19899721" y3="-0.62178387" z3="6.68829539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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:-4.1886,-1.9736,2.9083;-3.1666,-1.5983,3.0925;-4.6486,-1.3095,2.1569;-4.0996,-2.9791,2.4589;-5.0253,-2.01,4.1856;-6.0701,-2.2575,3.9252;-5.0591,-.9977,4.625;-4.5545,-3.0309,5.228;-4.6321,-4.0403,4.7845;-5.2424,-3.0251,6.0926;-3.1124,-2.8676,5.7446;-2.414,-2.7743,4.8958;-2.837,-3.7763,6.3035;-2.9025,-1.7141,6.6922;-1.8207,.5793,6.9533;-1.9517,.5297,8.0462;-2.0817,1.6093,6.6562;-.3494,.3472,6.57;.2543,1.1522,7.0304;-.2453,.4733,5.476;.2434,-1.0058,6.9689;1.2705,-1.0686,6.5621;-.3195,-1.8219,6.4751;.2895,-1.2669,8.4745;-.731,-1.2216,8.8912;.8685,-.4603,8.9633;.8993,-2.6227,8.8195;1.9276,-2.715,8.4251;.9413,-2.779,9.9111;.298,-3.4429,8.388;-2.9789,-1.9956,7.9531;-3.5336,-1.1527,8.421;-2.7669,-.386,6.2695;-2.8298,-.2514,5.1811;-4.8515,4.0456,7.1412;-4.2292,4.2647,6.2545;-4.6576,4.8332,7.889;-5.9096,4.1298,6.8333;-4.5458,2.6606,7.7051;-3.493,2.6094,8.0255;-5.1409,2.4792,8.6157;-4.8428,1.5529,6.6963;-4.3106,1.7318,5.7454;-5.9195,1.5835,6.4378;-4.5764,.1392,7.2031;-4.3129,-.0553,8.431;-5.199,-.6218,6.6883;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262091685492</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000454692040 0.000124515871 0.028904168670 0.008422305990</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095805969 0.000097312 0.000172504 0.000235605 0.000337281 0.000412635 0.000677338 0.000874141 0.001088748 0.001509449 0.001888656 0.002966154 0.003103079 0.003295611 0.004055900 0.004738422 0.004797200 0.005893369 0.006839020 0.008379650 0.008922573 0.009748452 0.010726301 0.015910734 0.017996978 0.018699896 0.021208565 0.023461826 0.026563703 0.028395560 0.028887636 0.032402776 0.036626180 0.038832673 0.039166721 0.043304736 0.045175108 0.047101444 0.050296462 0.050932114 0.051309706 0.052126637 0.052458943 0.053121674 0.054620462 0.055401199 0.056356198 0.059609705 0.061759187 0.062622873 0.067435080 0.068801897 0.070392522 0.071944342 0.076058145 0.077017819 0.077719559 0.079219682 0.081042936 0.087207591 0.089986196 0.093919966 0.099189988 0.103683773 0.106962820 0.109297895 0.112225806 0.113662959 0.114442428 0.116358354 0.118801828 0.122136424 0.123500444 0.133195935 0.142456583 0.146676167 0.150788784 0.153444477 0.153822254 0.166709943 0.170668812 0.173579885 0.177008633 0.186504408 0.190646438 0.207672053 0.210908182 0.215018665 0.226429188 0.241362883 0.259271493 0.265417567 0.302206348 0.312647036 0.356132062 0.366534852 0.395270878 0.452030902 0.466133036 0.526044734 0.542861868 0.564394968 0.593162626 0.636873334 0.655796235 0.699351944 0.751870306 0.762200740 0.764646269 0.768976331 0.773185050 0.773660950 0.788427347 0.793431796 0.797442688 0.802835219 0.809354665 0.811303552 0.825440643 0.835803574 0.839186182 0.849033679 0.854013158 0.868271959 0.880925342 0.891039883 0.900050454 0.916277997 0.922112723 0.923091879 0.924911609 0.935586579 1.046004957 1.118775342 1.289144365</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="-4.18670092" y3="-1.99362032" z3="2.90166076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.16089359" y3="-1.62721411" z3="3.0832614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64004268" y3="-1.33057263" z3="2.14532706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.10768429" y3="-3.00342434" z3="2.45983567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02351706" y3="-2.01254994" z3="4.17946095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.07048562" y3="-2.25314249" z3="3.92139323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.04828351" y3="-0.99633049" z3="4.61079938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56037207" y3="-3.02917332" z3="5.22948005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.64447237" y3="-4.04116514" z3="4.79291469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24904979" y3="-3.01317778" z3="6.09344471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11771988" y3="-2.87118506" z3="5.74623074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.41825796" y3="-2.78535784" z3="4.89781403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.84750589" y3="-3.77873164" z3="6.30917568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90288423" y3="-1.7151273" z3="6.68991333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82259961" y3="0.58040192" z3="6.94700579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.95545661" y3="0.53189203" z3="8.0397801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08635358" y3="1.60895403" z3="6.64771777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34934735" y3="0.35423538" z3="6.56833227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.24917631" y3="1.1613755" z3="7.03144367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24219671" y3="0.48189285" z3="5.4749688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24727286" y3="-0.99666845" z3="6.96807241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.277577" y3="-1.05309819" z3="6.56844448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30827506" y3="-1.81416331" z3="6.46829683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28367602" y3="-1.26142327" z3="8.47326488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74033138" y3="-1.22358359" z3="8.88202258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.85414992" y3="-0.45282647" z3="8.96884234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89871432" y3="-2.61463026" z3="8.81898869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.93148645" y3="-2.69900555" z3="8.43437872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.930716" y3="-2.77499996" z3="9.91036301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30684361" y3="-3.43692782" z3="8.37822509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98033264" y3="-1.99234917" z3="7.95189182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.5428285" y3="-1.14842364" z3="8.41563039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76321137" y3="-0.38953366" z3="6.262719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82613456" y3="-0.25710877" z3="5.17427232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.83863314" y3="4.04648297" z3="7.1581681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.21525689" y3="4.26742534" z3="6.27279068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.63845027" y3="4.82734832" z3="7.91151831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.89625048" y3="4.14047587" z3="6.85174695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54213586" y3="2.65575512" z3="7.7129625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.4900525" y3="2.59630742" z3="8.03415925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.13908603" y3="2.47214399" z3="8.62187777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.84411039" y3="1.5551769" z3="6.69796223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.31239219" y3="1.73676799" z3="5.74725463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.92098812" y3="1.59041614" z3="6.44038533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58283861" y3="0.13892429" z3="7.19830597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32003055" y3="-0.06081201" z3="8.42523758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20193423" y3="-0.62031223" z3="6.67760988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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:-4.1867,-1.9936,2.9017;-3.1609,-1.6272,3.0833;-4.64,-1.3306,2.1453;-4.1077,-3.0034,2.4598;-5.0235,-2.0125,4.1795;-6.0705,-2.2531,3.9214;-5.0483,-.9963,4.6108;-4.5604,-3.0292,5.2295;-4.6445,-4.0412,4.7929;-5.249,-3.0132,6.0934;-3.1177,-2.8712,5.7462;-2.4183,-2.7854,4.8978;-2.8475,-3.7787,6.3092;-2.9029,-1.7151,6.6899;-1.8226,.5804,6.947;-1.9555,.5319,8.0398;-2.0864,1.609,6.6477;-.3493,.3542,6.5683;.2492,1.1614,7.0314;-.2422,.4819,5.475;.2473,-.9967,6.9681;1.2776,-1.0531,6.5684;-.3083,-1.8142,6.4683;.2837,-1.2614,8.4733;-.7403,-1.2236,8.882;.8541,-.4528,8.9688;.8987,-2.6146,8.819;1.9315,-2.699,8.4344;.9307,-2.775,9.9104;.3068,-3.4369,8.3782;-2.9803,-1.9923,7.9519;-3.5428,-1.1484,8.4156;-2.7632,-.3895,6.2627;-2.8261,-.2571,5.1743;-4.8386,4.0465,7.1582;-4.2153,4.2674,6.2728;-4.6385,4.8273,7.9115;-5.8963,4.1405,6.8517;-4.5421,2.6558,7.713;-3.4901,2.5963,8.0342;-5.1391,2.4721,8.6219;-4.8441,1.5552,6.698;-4.3124,1.7368,5.7473;-5.921,1.5904,6.4404;-4.5828,.1389,7.1983;-4.32,-.0608,8.4252;-5.2019,-.6203,6.6776;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262127288850</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000549407461 0.000111525140 0.030792686841 0.008421415696</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095855957 0.000097119 0.000174467 0.000219787 0.000321550 0.000355108 0.000675982 0.000869881 0.001103967 0.001507107 0.001865482 0.002965298 0.003105763 0.003292029 0.004056018 0.004746712 0.004799805 0.005896918 0.006840160 0.008377644 0.008922454 0.009754655 0.010731897 0.015915317 0.017997005 0.018707668 0.021210830 0.023471307 0.026589757 0.028410515 0.028896513 0.032402766 0.036626895 0.038834687 0.039166721 0.043304945 0.045179305 0.047102007 0.050296579 0.050931932 0.051309844 0.052126803 0.052458875 0.053121627 0.054620272 0.055401325 0.056356676 0.059609618 0.061760806 0.062622913 0.067434959 0.068801508 0.070394234 0.071943837 0.076059871 0.077017899 0.077719495 0.079220143 0.081045837 0.087207751 0.089985786 0.093921228 0.099189887 0.103683824 0.106963117 0.109306196 0.112226537 0.113662951 0.114445820 0.116359726 0.118801763 0.122140637 0.123513665 0.133195676 0.142456621 0.146677400 0.150794295 0.153444833 0.153824572 0.166709580 0.170671427 0.173579388 0.177009110 0.186504412 0.190648754 0.207672294 0.210906526 0.215016645 0.226431439 0.241361761 0.259271504 0.265417135 0.302208385 0.312647111 0.356132642 0.366534776 0.395270277 0.452029391 0.466132675 0.526043815 0.542861712 0.564394979 0.593162858 0.636873212 0.655796168 0.699351822 0.751870153 0.762200714 0.764646274 0.768976213 0.773185035 0.773661841 0.788427331 0.793431926 0.797442892 0.802835610 0.809354731 0.811303536 0.825440689 0.835803524 0.839186207 0.849033703 0.854013454 0.868272035 0.880925117 0.891039814 0.900050231 0.916278246 0.922112425 0.923092051 0.924911447 0.935587485 1.046004234 1.118776090 1.289147236</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="-4.18576655" y3="-2.01645358" z3="2.89255091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.15648322" y3="-1.6580068" z3="3.07029476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63363271" y3="-1.355699" z3="2.13099538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.11643894" y3="-3.03066304" z3="2.45920496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02150635" y3="-2.01714741" z3="4.17125167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.07057435" y3="-2.25182611" z3="3.91636482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03777911" y3="-0.99702141" z3="4.59374794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56478357" y3="-3.02793087" z3="5.22963895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65429013" y3="-4.04290785" z3="4.80118277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25373733" y3="-3.00102992" z3="6.09321099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.12151477" y3="-2.87292619" z3="5.74599336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42166734" y3="-2.79034055" z3="4.89770393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.85378718" y3="-3.7798616" z3="6.31097909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90585584" y3="-1.7160475" z3="6.68829556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82695222" y3="0.58095977" z3="6.94426426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96022407" y3="0.53238434" z3="8.03697521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09251229" y3="1.60887162" z3="6.64446588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35277908" y3="0.35883078" z3="6.56701731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.2425281" y3="1.16777105" z3="7.03124167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24418155" y3="0.48725362" z3="5.47381577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24766435" y3="-0.99005449" z3="6.96763539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.27948039" y3="-1.04205579" z3="6.57157863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30294502" y3="-1.80925391" z3="6.46537442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27996205" y3="-1.25573236" z3="8.47261477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74566336" y3="-1.224172" z3="8.87734214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84354119" y3="-0.44414309" z3="8.97096752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90179586" y3="-2.60546453" z3="8.81984066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.93734472" y3="-2.6824615" z3="8.4415082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.92813333" y3="-2.76745857" z3="9.91097777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31820342" y3="-3.43088611" z3="8.37415408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98396449" y3="-1.99261123" z3="7.94987579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.55096061" y3="-1.15058851" z3="8.41212525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76702045" y3="-0.39002528" z3="6.26052473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82798144" y3="-0.25901747" z3="5.17157666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.82482518" y3="4.04866235" z3="7.17609496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19801269" y3="4.27219195" z3="6.29376285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.62165829" y3="4.82286064" z3="7.93548025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.88110963" y3="4.15115897" z3="6.86801083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53776833" y3="2.65244154" z3="7.72177827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48702034" y3="2.58504422" z3="8.04573119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.1382181" y3="2.46563665" z3="8.62774808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.84261791" y3="1.56011141" z3="6.69851757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.30925163" y3="1.74587069" z3="5.74952432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.91915233" y3="1.60082036" z3="6.44025701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58638101" y3="0.13992012" z3="7.19069585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33085591" y3="-0.06523624" z3="8.41868841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20626416" y3="-0.61442984" z3="6.66377104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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:-4.1858,-2.0165,2.8926;-3.1565,-1.658,3.0703;-4.6336,-1.3557,2.131;-4.1164,-3.0307,2.4592;-5.0215,-2.0171,4.1713;-6.0706,-2.2518,3.9164;-5.0378,-.997,4.5937;-4.5648,-3.0279,5.2296;-4.6543,-4.0429,4.8012;-5.2537,-3.001,6.0932;-3.1215,-2.8729,5.746;-2.4217,-2.7903,4.8977;-2.8538,-3.7799,6.311;-2.9059,-1.716,6.6883;-1.827,.581,6.9443;-1.9602,.5324,8.037;-2.0925,1.6089,6.6445;-.3528,.3588,6.567;.2425,1.1678,7.0312;-.2442,.4873,5.4738;.2477,-.9901,6.9676;1.2795,-1.0421,6.5716;-.3029,-1.8093,6.4654;.28,-1.2557,8.4726;-.7457,-1.2242,8.8773;.8435,-.4441,8.971;.9018,-2.6055,8.8198;1.9373,-2.6825,8.4415;.9281,-2.7675,9.911;.3182,-3.4309,8.3742;-2.984,-1.9926,7.9499;-3.551,-1.1506,8.4121;-2.767,-.39,6.2605;-2.828,-.259,5.1716;-4.8248,4.0487,7.1761;-4.198,4.2722,6.2938;-4.6217,4.8229,7.9355;-5.8811,4.1512,6.868;-4.5378,2.6524,7.7218;-3.487,2.585,8.0457;-5.1382,2.4656,8.6277;-4.8426,1.5601,6.6985;-4.3093,1.7459,5.7495;-5.9192,1.6008,6.4403;-4.5864,.1399,7.1907;-4.3309,-.0652,8.4187;-5.2063,-.6144,6.6638;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262147666447</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000294041136 0.000078841268 0.029190803456 0.008415639083</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001530398113 0.001020265409</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.095865293 0.000097563 0.000147843 0.000202359 0.000345129 0.000370301 0.000675577 0.000872830 0.001103182 0.001510002 0.001865472 0.002965879 0.003105759 0.003292536 0.004056074 0.004746528 0.004800035 0.005897015 0.006840445 0.008377215 0.008922605 0.009759972 0.010731434 0.015915430 0.017997341 0.018708751 0.021212169 0.023475807 0.026601876 0.028418689 0.028901270 0.032402817 0.036628482 0.038837059 0.039167453 0.043304914 0.045180742 0.047102580 0.050296614 0.050931914 0.051309323 0.052126768 0.052458958 0.053121763 0.054620422 0.055400987 0.056356271 0.059611494 0.061760842 0.062622964 0.067434782 0.068801284 0.070394481 0.071944814 0.076060261 0.077018458 0.077719092 0.079220500 0.081046791 0.087207836 0.089985973 0.093921831 0.099189815 0.103683609 0.106963872 0.109308659 0.112226566 0.113662955 0.114447690 0.116361110 0.118802018 0.122140727 0.123520242 0.133195568 0.142456797 0.146677573 0.150795753 0.153445582 0.153826347 0.166709894 0.170673823 0.173579203 0.177009131 0.186504703 0.190650863 0.207672142 0.210905737 0.215019459 0.226431550 0.241361292 0.259272065 0.265418469 0.302207054 0.312646972 0.356133462 0.366538613 0.395270072 0.452029488 0.466135527 0.526044047 0.542861616 0.564395475 0.593163813 0.636873176 0.655796385 0.699352114 0.751870122 0.762200709 0.764646412 0.768976202 0.773185096 0.773661976 0.788427828 0.793431924 0.797443069 0.802835748 0.809354577 0.811303926 0.825440960 0.835805076 0.839186169 0.849035654 0.854014152 0.868273175 0.880924914 0.891039762 0.900050624 0.916278261 0.922113535 0.923092048 0.924911672 0.935589264 1.046009647 1.118777453 1.289147909</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="-4.19197782" y3="-2.03900155" z3="2.88304377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.15928696" y3="-1.6871976" z3="3.05399702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63790809" y3="-1.38051414" z3="2.11853661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.13212517" y3="-3.05675326" z3="2.45672907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02234789" y3="-2.02451446" z3="4.16506118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.07376027" y3="-2.25505692" z3="3.91614036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03073239" y3="-1.00108552" z3="4.57972313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56656301" y3="-3.02950988" z3="5.22910297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.6583125" y3="-4.04672421" z3="4.80676962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25438397" y3="-2.99640518" z3="6.09314815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.12275119" y3="-2.87256508" z3="5.74302509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42419865" y3="-2.78947586" z3="4.8938009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.85286479" y3="-3.77864814" z3="6.30820635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90768565" y3="-1.7151045" z3="6.68497114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83036265" y3="0.58202857" z3="6.94467014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96431339" y3="0.53052353" z3="8.03718735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09713026" y3="1.61022883" z3="6.64706834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35543678" y3="0.36320995" z3="6.56843608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23785666" y3="1.17308401" z3="7.03360604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2464114" y3="0.49250621" z3="5.47537593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24733378" y3="-0.98465482" z3="6.96883475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28047453" y3="-1.03306438" z3="6.57566662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29970467" y3="-1.80463971" z3="6.46383665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27578777" y3="-1.25227108" z3="8.47366958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75196887" y3="-1.23015548" z3="8.87407319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.83049231" y3="-0.43660879" z3="8.97570794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90772656" y3="-2.59720315" z3="8.82149143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.9465262" y3="-2.66367365" z3="8.44970822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.92837644" y3="-2.76165669" z3="9.91246894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33469135" y3="-3.42701192" z3="8.36986767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98830181" y3="-1.99097666" z3="7.94681977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56129112" y3="-1.15047408" z3="8.40589715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76724291" y3="-0.38946524" z3="6.25720234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82628781" y3="-0.25756031" z3="5.16830224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.81044332" y3="4.05210945" z3="7.19145424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.1757843" y3="4.27787956" z3="6.31524163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.60814051" y3="4.8199371" z3="7.95747238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.86385805" y3="4.16299528" z3="6.87643119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53555979" y3="2.65072579" z3="7.73017589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48754763" y3="2.57520777" z3="8.06116848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14349029" y3="2.46173792" z3="8.63075733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.8393173" y3="1.56623256" z3="6.69829769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.30008246" y3="1.75572967" z3="5.75336461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.9142095" y3="1.61266566" z3="6.43424419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59188194" y3="0.14234131" z3="7.18379879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34237378" y3="-0.07033755" z3="8.41155998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21071074" y3="-0.60749607" z3="6.64923972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.192,-2.039,2.883;-3.1593,-1.6872,3.054;-4.6379,-1.3805,2.1185;-4.1321,-3.0568,2.4567;-5.0223,-2.0245,4.1651;-6.0738,-2.2551,3.9161;-5.0307,-1.0011,4.5797;-4.5666,-3.0295,5.2291;-4.6583,-4.0467,4.8068;-5.2544,-2.9964,6.0931;-3.1228,-2.8726,5.743;-2.4242,-2.7895,4.8938;-2.8529,-3.7786,6.3082;-2.9077,-1.7151,6.685;-1.8304,.582,6.9447;-1.9643,.5305,8.0372;-2.0971,1.6102,6.6471;-.3554,.3632,6.5684;.2379,1.1731,7.0336;-.2464,.4925,5.4754;.2473,-.9847,6.9688;1.2805,-1.0331,6.5757;-.2997,-1.8046,6.4638;.2758,-1.2523,8.4737;-.752,-1.2302,8.8741;.8305,-.4366,8.9757;.9077,-2.5972,8.8215;1.9465,-2.6637,8.4497;.9284,-2.7617,9.9125;.3347,-3.427,8.3699;-2.9883,-1.991,7.9468;-3.5613,-1.1505,8.4059;-2.7672,-.3895,6.2572;-2.8263,-.2576,5.1683;-4.8104,4.0521,7.1915;-4.1758,4.2779,6.3152;-4.6081,4.8199,7.9575;-5.8639,4.163,6.8764;-4.5356,2.6507,7.7302;-3.4875,2.5752,8.0612;-5.1435,2.4617,8.6308;-4.8393,1.5662,6.6983;-4.3001,1.7557,5.7534;-5.9142,1.6127,6.4342;-4.5919,.1423,7.1838;-4.3424,-.0703,8.4116;-5.2107,-.6075,6.6492;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262158164487</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000344090856 0.000081004241 0.025832977937 0.008418737368</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095866432 0.000093245 0.000187286 0.000203575 0.000349324 0.000364013 0.000676506 0.000879037 0.001106073 0.001510026 0.001866003 0.002965896 0.003105754 0.003292545 0.004056117 0.004746527 0.004800670 0.005896999 0.006840991 0.008377253 0.008923545 0.009760339 0.010731489 0.015915528 0.017997837 0.018709306 0.021213271 0.023478332 0.026608393 0.028423016 0.028904098 0.032402938 0.036628425 0.038837207 0.039167408 0.043304903 0.045182024 0.047103062 0.050296458 0.050931863 0.051308879 0.052126803 0.052458978 0.053122010 0.054621292 0.055400821 0.056355895 0.059610483 0.061764318 0.062622894 0.067434536 0.068801789 0.070397128 0.071944260 0.076059903 0.077018295 0.077718645 0.079220435 0.081047978 0.087207876 0.089986453 0.093922383 0.099190248 0.103683580 0.106963742 0.109311182 0.112226901 0.113662920 0.114448949 0.116361570 0.118801889 0.122143306 0.123525530 0.133195471 0.142457071 0.146677551 0.150798963 0.153445617 0.153828325 0.166709622 0.170676537 0.173580015 0.177009124 0.186504826 0.190651529 0.207673127 0.210903401 0.215018494 0.226446595 0.241360821 0.259273995 0.265417282 0.302208984 0.312648633 0.356133663 0.366539264 0.395271387 0.452031393 0.466135876 0.526043983 0.542862621 0.564396349 0.593163922 0.636876079 0.655796525 0.699352012 0.751871946 0.762201931 0.764646658 0.768976202 0.773186363 0.773663983 0.788427999 0.793431874 0.797442995 0.802835644 0.809356514 0.811304310 0.825441048 0.835806096 0.839187123 0.849037226 0.854020950 0.868273366 0.880924849 0.891039761 0.900052534 0.916280871 0.922113354 0.923093660 0.924912365 0.935595289 1.046011353 1.118779862 1.289150810</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="-4.20166778" y3="-2.05668411" z3="2.87322235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.16787577" y3="-1.70553067" z3="3.03748626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65010813" y3="-1.40208843" z3="2.10688248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.14555191" y3="-3.07676895" z3="2.45263039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02571493" y3="-2.03360446" z3="4.15896711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.07869709" y3="-2.26333567" z3="3.91629489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02988464" y3="-1.00816146" z3="4.56822971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56626387" y3="-3.03371684" z3="5.22593098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65781343" y3="-4.05271009" z3="4.80794474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25180469" y3="-2.99814194" z3="6.09163009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.12133123" y3="-2.87187242" z3="5.73541145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42554143" y3="-2.78476277" z3="4.88435261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.8460695" y3="-3.77744085" z3="6.29889126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.9093179" y3="-1.71495434" z3="6.67858023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83359728" y3="0.58248936" z3="6.94158162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96860085" y3="0.53009858" z3="8.03393256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10017851" y3="1.61084617" z3="6.64426683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3581663" y3="0.3644583" z3="6.56720391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23360965" y3="1.17607636" z3="7.03123749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24810021" y3="0.49149076" z3="5.47398045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24612782" y3="-0.98150427" z3="6.9716742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.27990072" y3="-1.02921018" z3="6.58025869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29873862" y3="-1.80364325" z3="6.46807763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27290316" y3="-1.24493407" z3="8.477162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75549991" y3="-1.22632054" z3="8.87531019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.82254859" y3="-0.42540413" z3="8.97784546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91081438" y3="-2.58554134" z3="8.83047774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95042362" y3="-2.64787456" z3="8.46137984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.93009319" y3="-2.74676499" z3="9.92174879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34325244" y3="-3.4192767" z3="8.38024069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99141479" y3="-1.99251254" z3="7.93970025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56789917" y3="-1.15476629" z3="8.39845375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77008999" y3="-0.38845733" z3="6.25277497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82762334" y3="-0.25595192" z3="5.16373353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79309785" y3="4.05490738" z3="7.20814467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14995132" y3="4.28191918" z3="6.33840751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59106642" y3="4.81611094" z3="7.9809913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.84332757" y3="4.17563417" z3="6.88575443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53223987" y3="2.64797931" z3="7.73949756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48697684" y3="2.56262927" z3="8.07703709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14736958" y3="2.45782625" z3="8.63496167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83721434" y3="1.57178564" z3="6.69897103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.294872" y3="1.76547262" z3="5.75663123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.91125128" y3="1.62399161" z3="6.43238487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59560502" y3="0.14393609" z3="7.17609185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35181595" y3="-0.07562962" z3="8.40398521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21481832" y3="-0.60074999" z3="6.63499828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2017,-2.0567,2.8732;-3.1679,-1.7055,3.0375;-4.6501,-1.4021,2.1069;-4.1456,-3.0768,2.4526;-5.0257,-2.0336,4.159;-6.0787,-2.2633,3.9163;-5.0299,-1.0082,4.5682;-4.5663,-3.0337,5.2259;-4.6578,-4.0527,4.8079;-5.2518,-2.9981,6.0916;-3.1213,-2.8719,5.7354;-2.4255,-2.7848,4.8844;-2.8461,-3.7774,6.2989;-2.9093,-1.715,6.6786;-1.8336,.5825,6.9416;-1.9686,.5301,8.0339;-2.1002,1.6108,6.6443;-.3582,.3645,6.5672;.2336,1.1761,7.0312;-.2481,.4915,5.474;.2461,-.9815,6.9717;1.2799,-1.0292,6.5803;-.2987,-1.8036,6.4681;.2729,-1.2449,8.4772;-.7555,-1.2263,8.8753;.8225,-.4254,8.9778;.9108,-2.5855,8.8305;1.9504,-2.6479,8.4614;.9301,-2.7468,9.9217;.3433,-3.4193,8.3802;-2.9914,-1.9925,7.9397;-3.5679,-1.1548,8.3985;-2.7701,-.3885,6.2528;-2.8276,-.256,5.1637;-4.7931,4.0549,7.2081;-4.15,4.2819,6.3384;-4.5911,4.8161,7.981;-5.8433,4.1756,6.8858;-4.5322,2.648,7.7395;-3.487,2.5626,8.077;-5.1474,2.4578,8.635;-4.8372,1.5718,6.699;-4.2949,1.7655,5.7566;-5.9113,1.624,6.4324;-4.5956,.1439,7.1761;-4.3518,-.0756,8.404;-5.2148,-.6007,6.635;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262161306092</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000443917492 0.000090900189 0.020524630961 0.004699361276</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095865908 0.000079912 0.000143151 0.000205732 0.000358260 0.000400353 0.000676657 0.000887511 0.001111557 0.001510183 0.001866703 0.002965942 0.003105756 0.003292628 0.004056303 0.004747571 0.004801107 0.005896990 0.006841253 0.008377352 0.008923844 0.009762053 0.010731552 0.015915919 0.017998125 0.018709987 0.021213499 0.023478931 0.026611969 0.028424223 0.028905362 0.032403064 0.036628450 0.038837264 0.039167410 0.043304999 0.045182723 0.047103644 0.050296317 0.050931843 0.051308789 0.052126847 0.052458972 0.053122008 0.054621492 0.055400812 0.056356871 0.059610118 0.061762845 0.062622829 0.067434410 0.068801209 0.070396416 0.071943878 0.076060107 0.077018233 0.077718235 0.079221886 0.081049995 0.087207661 0.089986379 0.093922468 0.099191015 0.103683563 0.106963772 0.109312603 0.112226884 0.113662903 0.114450094 0.116361759 0.118801844 0.122144110 0.123527915 0.133195417 0.142457015 0.146677535 0.150799427 0.153446367 0.153830425 0.166709486 0.170677351 0.173579849 0.177009190 0.186504842 0.190653592 0.207673496 0.210902686 0.215026117 0.226450047 0.241364915 0.259273724 0.265426898 0.302210778 0.312649982 0.356134146 0.366539643 0.395271227 0.452033034 0.466138321 0.526044614 0.542862382 0.564397388 0.593164063 0.636876168 0.655796674 0.699352827 0.751872057 0.762202162 0.764646670 0.768976752 0.773187950 0.773664242 0.788427996 0.793432006 0.797444002 0.802835500 0.809360204 0.811305081 0.825441290 0.835807398 0.839187640 0.849037179 0.854021544 0.868273619 0.880924573 0.891039385 0.900053518 0.916280834 0.922113455 0.923093668 0.924912872 0.935598283 1.046019118 1.118785951 1.289152782</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.2102264" y3="-2.06274146" z3="2.86914281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.17424651" y3="-1.71496575" z3="3.02880074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65946541" y3="-1.40758832" z3="2.10369812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.15944955" y3="-3.08392803" z3="2.44991281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02931669" y3="-2.03481323" z3="4.15819888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.08395394" y3="-2.2626479" z3="3.92034965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02935144" y3="-1.00824405" z3="4.56516913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56760899" y3="-3.03369846" z3="5.22540188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.66020121" y3="-4.05328098" z3="4.80893711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25108328" y3="-2.99701616" z3="6.0927887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.12145333" y3="-2.87063263" z3="5.73111378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42787571" y3="-2.78129204" z3="4.87840412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.84333146" y3="-3.77653254" z3="6.29276753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90925016" y3="-1.71459639" z3="6.67539777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83271723" y3="0.58222493" z3="6.94180249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96882245" y3="0.528766" z3="8.03397389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09857675" y3="1.61095437" z3="6.64524962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35692633" y3="0.364258" z3="6.56896698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23421375" y3="1.17611288" z3="7.03349152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24561661" y3="0.49106037" z3="5.47580602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24730723" y3="-0.98139259" z3="6.97451674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28287165" y3="-1.02696798" z3="6.58702505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29447373" y3="-1.80401036" z3="6.4678336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26813823" y3="-1.24623404" z3="8.48012879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76339791" y3="-1.23866649" z3="8.87234254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80693282" y3="-0.42148548" z3="8.98548365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91770175" y3="-2.58107271" z3="8.83503907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.96246198" y3="-2.63029838" z3="8.47571788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.92775401" y3="-2.74523531" z3="9.92649969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.36377707" y3="-3.42054737" z3="8.3760455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99334594" y3="-1.9930148" z3="7.93628908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57079444" y3="-1.15532839" z3="8.39468811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76856246" y3="-0.38780717" z3="6.2507697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82502907" y3="-0.25414777" z3="5.16181836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79008736" y3="4.05519897" z3="7.21147489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14658147" y3="4.28303976" z3="6.34243231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.58826544" y3="4.81500631" z3="7.98550331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.83982735" y3="4.17686671" z3="6.88905556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53007099" y3="2.64775355" z3="7.74052299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48526571" y3="2.56155521" z3="8.07812553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14557121" y3="2.45664382" z3="8.63538391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83489416" y3="1.57355431" z3="6.69823859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.29152619" y3="1.76824146" z3="5.7567444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.90855844" y3="1.62713826" z3="6.43078261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59537425" y3="0.14482535" z3="7.17310922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35329345" y3="-0.07735798" z3="8.400719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21424949" y3="-0.59831823" z3="6.62968822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2102,-2.0627,2.8691;-3.1742,-1.715,3.0288;-4.6595,-1.4076,2.1037;-4.1594,-3.0839,2.4499;-5.0293,-2.0348,4.1582;-6.084,-2.2626,3.9203;-5.0294,-1.0082,4.5652;-4.5676,-3.0337,5.2254;-4.6602,-4.0533,4.8089;-5.2511,-2.997,6.0928;-3.1215,-2.8706,5.7311;-2.4279,-2.7813,4.8784;-2.8433,-3.7765,6.2928;-2.9093,-1.7146,6.6754;-1.8327,.5822,6.9418;-1.9688,.5288,8.034;-2.0986,1.611,6.6452;-.3569,.3643,6.569;.2342,1.1761,7.0335;-.2456,.4911,5.4758;.2473,-.9814,6.9745;1.2829,-1.027,6.587;-.2945,-1.804,6.4678;.2681,-1.2462,8.4801;-.7634,-1.2387,8.8723;.8069,-.4215,8.9855;.9177,-2.5811,8.835;1.9625,-2.6303,8.4757;.9278,-2.7452,9.9265;.3638,-3.4205,8.376;-2.9933,-1.993,7.9363;-3.5708,-1.1553,8.3947;-2.7686,-.3878,6.2508;-2.825,-.2541,5.1618;-4.7901,4.0552,7.2115;-4.1466,4.283,6.3424;-4.5883,4.815,7.9855;-5.8398,4.1769,6.8891;-4.5301,2.6478,7.7405;-3.4853,2.5616,8.0781;-5.1456,2.4566,8.6354;-4.8349,1.5736,6.6982;-4.2915,1.7682,5.7567;-5.9086,1.6271,6.4308;-4.5954,.1448,7.1731;-4.3533,-.0774,8.4007;-5.2142,-.5983,6.6297;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262160080700</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000674336859 0.000168453490 0.021198569471 0.006757942478</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095866375 -0.000162647 0.000129686 0.000230032 0.000364071 0.000443385 0.000709623 0.000959457 0.001229985 0.001514261 0.001884768 0.002968037 0.003109497 0.003293580 0.004056089 0.004747550 0.004803349 0.005897788 0.006841104 0.008379260 0.008923797 0.009765145 0.010732870 0.015917346 0.017998032 0.018710335 0.021213578 0.023480835 0.026612201 0.028424643 0.028905971 0.032403143 0.036628563 0.038837326 0.039167505 0.043304937 0.045182511 0.047105063 0.050296412 0.050932169 0.051313959 0.052127715 0.052459013 0.053122059 0.054621740 0.055401119 0.056359043 0.059609477 0.061763243 0.062622468 0.067434084 0.068803892 0.070395567 0.071943651 0.076059745 0.077019702 0.077721030 0.079221590 0.081056429 0.087208940 0.089986394 0.093922613 0.099190687 0.103683541 0.106963469 0.109314291 0.112227448 0.113662934 0.114449805 0.116361702 0.118801922 0.122145377 0.123528080 0.133195889 0.142457981 0.146677515 0.150799834 0.153449749 0.153835639 0.166709459 0.170678627 0.173585773 0.177011337 0.186509412 0.190665898 0.207680265 0.210938101 0.215163547 0.226549304 0.241447813 0.259277876 0.265447055 0.302265441 0.312727624 0.356151847 0.366552525 0.395274654 0.452074550 0.466144228 0.526061365 0.542863622 0.564413434 0.593166743 0.636876188 0.655800460 0.699353012 0.751872175 0.762208028 0.764652227 0.768984745 0.773209439 0.773678935 0.788428664 0.793436581 0.797446529 0.802837632 0.809414569 0.811321610 0.825441763 0.835808443 0.839188229 0.849038143 0.854029866 0.868281478 0.880935324 0.891040409 0.900133332 0.916282224 0.922114024 0.923093721 0.924913434 0.935610782 1.046021766 1.118785755 1.289152548</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.22638668" y3="-2.07375779" z3="2.86040747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.18876492" y3="-1.72718786" z3="3.01116361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.68033294" y3="-1.42028099" z3="2.09630242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.18064812" y3="-3.0962028" z3="2.44389492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03543117" y3="-2.040395" z3="4.15570623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.09217267" y3="-2.26755626" z3="3.92670132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03069057" y3="-1.01248738" z3="4.55922389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56660578" y3="-3.03619846" z3="5.22268855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.6590729" y3="-4.05674933" z3="4.8086449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24576145" y3="-2.99936927" z3="6.09344718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11844049" y3="-2.86798156" z3="5.72103953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42963986" y3="-2.77278013" z3="4.86514563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.83307583" y3="-3.77406562" z3="6.27882967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90780909" y3="-1.71386109" z3="6.66797309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.832564" y3="0.58258132" z3="6.94165408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97145465" y3="0.52710482" z3="8.03342034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09752028" y3="1.61189402" z3="6.64629608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35577414" y3="0.36518528" z3="6.57233208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23385388" y3="1.17771782" z3="7.03769435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2419838" y3="0.49130064" z3="5.47933964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24842964" y3="-0.97967537" z3="6.98051631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28403772" y3="-1.02560878" z3="6.5939715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29261102" y3="-1.8032551" z3="6.47517373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26877656" y3="-1.24162164" z3="8.48634137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76193214" y3="-1.23446787" z3="8.87788173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80564853" y3="-0.41557619" z3="8.98940584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9202221" y3="-2.5739394" z3="8.84540966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.96202391" y3="-2.62394423" z3="8.48315201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.93476774" y3="-2.73417649" z3="9.93656154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.36621696" y3="-3.41451945" z3="8.39292193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99385706" y3="-1.99500289" z3="7.92803976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57366822" y3="-1.15868754" z3="8.38701321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7670406" y3="-0.38608454" z3="6.24653976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82163611" y3="-0.25010413" z3="5.15772379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.78134567" y3="4.05620091" z3="7.22004242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13266352" y3="4.28578333" z3="6.35513171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.58044589" y3="4.81194796" z3="7.99845751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.82927571" y3="4.18310274" z3="6.89282037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52874526" y3="2.64531126" z3="7.74454066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.4856749" y3="2.55405239" z3="8.08695229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14915398" y3="2.45238678" z3="8.63576126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83220143" y3="1.57610044" z3="6.69655276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.285998" y3="1.77421048" z3="5.75737972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.905054" y3="1.63207401" z3="6.42624428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59546054" y3="0.1450957" z3="7.16637454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35687384" y3="-0.0817748" z3="8.39394026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21369381" y3="-0.59540064" z3="6.61859693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2264,-2.0738,2.8604;-3.1888,-1.7272,3.0112;-4.6803,-1.4203,2.0963;-4.1806,-3.0962,2.4439;-5.0354,-2.0404,4.1557;-6.0922,-2.2676,3.9267;-5.0307,-1.0125,4.5592;-4.5666,-3.0362,5.2227;-4.6591,-4.0567,4.8086;-5.2458,-2.9994,6.0934;-3.1184,-2.868,5.721;-2.4296,-2.7728,4.8651;-2.8331,-3.7741,6.2788;-2.9078,-1.7139,6.668;-1.8326,.5826,6.9417;-1.9715,.5271,8.0334;-2.0975,1.6119,6.6463;-.3558,.3652,6.5723;.2339,1.1777,7.0377;-.242,.4913,5.4793;.2484,-.9797,6.9805;1.284,-1.0256,6.594;-.2926,-1.8033,6.4752;.2688,-1.2416,8.4863;-.7619,-1.2345,8.8779;.8056,-.4156,8.9894;.9202,-2.5739,8.8454;1.962,-2.6239,8.4832;.9348,-2.7342,9.9366;.3662,-3.4145,8.3929;-2.9939,-1.995,7.928;-3.5737,-1.1587,8.387;-2.767,-.3861,6.2465;-2.8216,-.2501,5.1577;-4.7813,4.0562,7.22;-4.1327,4.2858,6.3551;-4.5804,4.8119,7.9985;-5.8293,4.1831,6.8928;-4.5287,2.6453,7.7445;-3.4857,2.5541,8.087;-5.1492,2.4524,8.6358;-4.8322,1.5761,6.6966;-4.286,1.7742,5.7574;-5.9051,1.6321,6.4262;-4.5955,.1451,7.1664;-4.3569,-.0818,8.3939;-5.2137,-.5954,6.6186;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262158056578</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000688725627 0.000195382659 0.032107099531 0.008481559946</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095865928 -0.000146799 0.000130642 0.000228666 0.000371409 0.000444241 0.000721378 0.000977134 0.001316899 0.001519793 0.001919997 0.002977590 0.003143378 0.003293784 0.004056061 0.004747566 0.004805759 0.005897760 0.006841554 0.008379245 0.008923903 0.009765404 0.010733225 0.015917051 0.017998118 0.018710751 0.021213587 0.023480486 0.026612310 0.028424637 0.028906260 0.032403596 0.036628562 0.038837589 0.039168334 0.043304912 0.045182925 0.047105600 0.050296724 0.050932018 0.051314832 0.052129004 0.052459639 0.053122772 0.054622019 0.055401146 0.056358508 0.059609118 0.061764376 0.062622482 0.067433818 0.068809094 0.070395738 0.071943415 0.076060483 0.077021273 0.077725956 0.079221681 0.081059122 0.087209550 0.089986938 0.093922611 0.099191359 0.103683585 0.106963442 0.109314277 0.112228493 0.113663000 0.114449744 0.116361923 0.118801880 0.122145213 0.123528041 0.133195796 0.142457969 0.146678574 0.150800438 0.153450966 0.153838086 0.166709402 0.170678676 0.173591211 0.177027875 0.186520109 0.190673647 0.207707846 0.211017452 0.215231670 0.226634700 0.241544070 0.259279750 0.265448978 0.302348110 0.312797330 0.356207743 0.366559794 0.395290781 0.452101116 0.466144288 0.526111052 0.542864049 0.564441250 0.593176427 0.636878093 0.655802431 0.699353033 0.751872313 0.762217513 0.764664506 0.768995696 0.773251118 0.773702394 0.788428821 0.793440084 0.797447049 0.802839604 0.809470371 0.811361542 0.825441899 0.835808506 0.839189091 0.849040216 0.854032086 0.868296939 0.880935787 0.891041302 0.900213573 0.916284660 0.922113983 0.923094592 0.924913124 0.935622439 1.046023522 1.118786117 1.289153764</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.2491251" y3="-2.08235777" z3="2.85278251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.21033099" y3="-1.73450436" z3="2.99130613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71244004" y3="-1.43058853" z3="2.09282764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.20693732" y3="-3.10510624" z3="2.43726457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04364815" y3="-2.04814147" z3="4.15685601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.10237594" y3="-2.27741879" z3="3.93963242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03605752" y3="-1.01974445" z3="4.558453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56132559" y3="-3.0409839" z3="5.22056221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65121516" y3="-4.06209812" z3="4.80761655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.23382462" y3="-3.00755358" z3="6.09654928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11054372" y3="-2.8633222" z3="5.70801592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42898097" y3="-2.7586593" z3="4.84745894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.81339263" y3="-3.76937738" z3="6.259889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90290198" y3="-1.71188722" z3="6.65879775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82986337" y3="0.58498391" z3="6.93985321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97182924" y3="0.52914351" z3="8.03118215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09362877" y3="1.61450382" z3="6.6440413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35225137" y3="0.36691862" z3="6.57465034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23614861" y3="1.18002037" z3="7.04039379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23552974" y3="0.49139729" z3="5.48181442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25072614" y3="-0.9773628" z3="6.98666424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28889484" y3="-1.0225747" z3="6.60609133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.28685515" y3="-1.80163069" z3="6.47820034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26145214" y3="-1.2387898" z3="8.49307054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77306425" y3="-1.23628193" z3="8.8767118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79114277" y3="-0.40998638" z3="9.00085363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91597572" y3="-2.56843436" z3="8.85688478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.96581808" y3="-2.6099198" z3="8.51074012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.91350359" y3="-2.73170676" z3="9.94900215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.37403672" y3="-3.41225879" z3="8.39123325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99047195" y3="-1.9975261" z3="7.91770306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57049592" y3="-1.16297061" z3="8.37910756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76316814" y3="-0.38261041" z3="6.24180188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81730665" y3="-0.24334604" z3="5.15342148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.7726979" y3="4.0562093" z3="7.22540028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12060428" y3="4.28583909" z3="6.36318266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.572929" y3="4.81003498" z3="8.00574753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.8190995" y3="4.18587929" z3="6.89502985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52469885" y3="2.64399365" z3="7.7477686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48270151" y3="2.54964654" z3="8.09201824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14745388" y3="2.45118108" z3="8.63725731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.82857197" y3="1.57759155" z3="6.69713571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.28254663" y3="1.77795214" z3="5.75842583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.90142555" y3="1.63469123" z3="6.42725704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59182712" y3="0.14533775" z3="7.16260323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35341572" y3="-0.0852402" z3="8.38948434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20964643" y3="-0.5936042" z3="6.61260793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2491,-2.0824,2.8528;-3.2103,-1.7345,2.9913;-4.7124,-1.4306,2.0928;-4.2069,-3.1051,2.4373;-5.0436,-2.0481,4.1569;-6.1024,-2.2774,3.9396;-5.0361,-1.0197,4.5585;-4.5613,-3.041,5.2206;-4.6512,-4.0621,4.8076;-5.2338,-3.0076,6.0965;-3.1105,-2.8633,5.708;-2.429,-2.7587,4.8475;-2.8134,-3.7694,6.2599;-2.9029,-1.7119,6.6588;-1.8299,.585,6.9399;-1.9718,.5291,8.0312;-2.0936,1.6145,6.644;-.3523,.3669,6.5747;.2361,1.18,7.0404;-.2355,.4914,5.4818;.2507,-.9774,6.9867;1.2889,-1.0226,6.6061;-.2869,-1.8016,6.4782;.2615,-1.2388,8.4931;-.7731,-1.2363,8.8767;.7911,-.41,9.0009;.916,-2.5684,8.8569;1.9658,-2.6099,8.5107;.9135,-2.7317,9.949;.374,-3.4123,8.3912;-2.9905,-1.9975,7.9177;-3.5705,-1.163,8.3791;-2.7632,-.3826,6.2418;-2.8173,-.2433,5.1534;-4.7727,4.0562,7.2254;-4.1206,4.2858,6.3632;-4.5729,4.81,8.0057;-5.8191,4.1859,6.895;-4.5247,2.644,7.7478;-3.4827,2.5496,8.092;-5.1475,2.4512,8.6373;-4.8286,1.5776,6.6971;-4.2825,1.778,5.7584;-5.9014,1.6347,6.4273;-4.5918,.1453,7.1626;-4.3534,-.0852,8.3895;-5.2096,-.5936,6.6126;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262155529173</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000791884115 0.000214313156 0.032476967215 0.008465164303</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095867159 -0.000162683 0.000131073 0.000235172 0.000379522 0.000448426 0.000749483 0.000976021 0.001384933 0.001523534 0.001942002 0.002992989 0.003222523 0.003305359 0.004056134 0.004748486 0.004806106 0.005897752 0.006841325 0.008379247 0.008923748 0.009765445 0.010733333 0.015916961 0.017998115 0.018710661 0.021213593 0.023480316 0.026612328 0.028424626 0.028906403 0.032403472 0.036629298 0.038838274 0.039169836 0.043305081 0.045183105 0.047106274 0.050296615 0.050932011 0.051314752 0.052131117 0.052459904 0.053123139 0.054621518 0.055401545 0.056358503 0.059608998 0.061764577 0.062622938 0.067433820 0.068807849 0.070395911 0.071944380 0.076063284 0.077021420 0.077728195 0.079222406 0.081058834 0.087209458 0.089986947 0.093922808 0.099191570 0.103683699 0.106963187 0.109315213 0.112228261 0.113662954 0.114449750 0.116361906 0.118801925 0.122145916 0.123528623 0.133195683 0.142462515 0.146679802 0.150800497 0.153452582 0.153838027 0.166709810 0.170678939 0.173595234 0.177033811 0.186540743 0.190675619 0.207727821 0.211049668 0.215266165 0.226675516 0.241602733 0.259282755 0.265446829 0.302395870 0.312857623 0.356240607 0.366565232 0.395308121 0.452126114 0.466145660 0.526173152 0.542867022 0.564479179 0.593204134 0.636878501 0.655806084 0.699354662 0.751872292 0.762227762 0.764688964 0.769018855 0.773285935 0.773714860 0.788428807 0.793441228 0.797447300 0.802844669 0.809540251 0.811396198 0.825442102 0.835809439 0.839189224 0.849041118 0.854032059 0.868297072 0.880937225 0.891041135 0.900241281 0.916285164 0.922121773 0.923100652 0.924912922 0.935624032 1.046028633 1.118788632 1.289153765</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.27043755" y3="-2.0948167" z3="2.84293846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.22738735" y3="-1.75153076" z3="2.96600822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.74049035" y3="-1.44295056" z3="2.08712536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.23941429" y3="-3.11996562" z3="2.43004835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04828952" y3="-2.05198757" z3="4.15797179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.11103548" y3="-2.27909374" z3="3.95582159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03192526" y3="-1.02107221" z3="4.55500706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5550725" y3="-3.04178866" z3="5.21967368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.64480806" y3="-4.06404232" z3="4.80899478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22107388" y3="-3.00925072" z3="6.10088907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10142603" y3="-2.85731436" z3="5.69626757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42655267" y3="-2.74497373" z3="4.83142103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.79449995" y3="-3.76348527" z3="6.24266797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.8953413" y3="-1.70832998" z3="6.65032575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82518597" y3="0.58909359" z3="6.9393718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97224483" y3="0.53328577" z3="8.03013083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08716826" y3="1.61874726" z3="6.6424911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34588236" y3="0.37036727" z3="6.58097973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.24089833" y3="1.18272302" z3="7.0503174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22374645" y3="0.49563811" z3="5.48870849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25401622" y3="-0.97469426" z3="6.99477176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.29325623" y3="-1.02102162" z3="6.61766504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.28270734" y3="-1.79815799" z3="6.48430791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26013864" y3="-1.23662867" z3="8.50092378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77440308" y3="-1.22847897" z3="8.88298316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79343176" y3="-0.41116763" z3="9.00921669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90580558" y3="-2.57014048" z3="8.86567628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.94988137" y3="-2.62273943" z3="8.51141029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.91158372" y3="-2.73000861" z3="9.95675153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3533465" y3="-3.40946506" z3="8.40959672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98482396" y3="-1.99765028" z3="7.90825212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56574177" y3="-1.16414989" z3="8.37162878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7562577" y3="-0.37769557" z3="6.23695454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.808923" y3="-0.2358727" z3="5.14872408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.77622997" y3="4.05568686" z3="7.23051613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12855497" y3="4.28912273" z3="6.36630553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.57606643" y3="4.80842501" z3="8.01190917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.82399766" y3="4.18265029" z3="6.90465466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52156237" y3="2.64341146" z3="7.74847412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.47846713" y3="2.55206619" z3="8.0890569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14062904" y3="2.44637319" z3="8.63944221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.82480969" y3="1.57867585" z3="6.69600572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.27989937" y3="1.78167434" z3="5.75716573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.89798199" y3="1.63485575" z3="6.42725322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58612418" y3="0.14564358" z3="7.15805877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34787498" y3="-0.08785155" z3="8.38452495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2028057" y3="-0.59277811" z3="6.60596203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2704,-2.0948,2.8429;-3.2274,-1.7515,2.966;-4.7405,-1.443,2.0871;-4.2394,-3.12,2.43;-5.0483,-2.052,4.158;-6.111,-2.2791,3.9558;-5.0319,-1.0211,4.555;-4.5551,-3.0418,5.2197;-4.6448,-4.064,4.809;-5.2211,-3.0093,6.1009;-3.1014,-2.8573,5.6963;-2.4266,-2.745,4.8314;-2.7945,-3.7635,6.2427;-2.8953,-1.7083,6.6503;-1.8252,.5891,6.9394;-1.9722,.5333,8.0301;-2.0872,1.6187,6.6425;-.3459,.3704,6.581;.2409,1.1827,7.0503;-.2237,.4956,5.4887;.254,-.9747,6.9948;1.2933,-1.021,6.6177;-.2827,-1.7982,6.4843;.2601,-1.2366,8.5009;-.7744,-1.2285,8.883;.7934,-.4112,9.0092;.9058,-2.5701,8.8657;1.9499,-2.6227,8.5114;.9116,-2.73,9.9568;.3533,-3.4095,8.4096;-2.9848,-1.9977,7.9083;-3.5657,-1.1641,8.3716;-2.7563,-.3777,6.237;-2.8089,-.2359,5.1487;-4.7762,4.0557,7.2305;-4.1286,4.2891,6.3663;-4.5761,4.8084,8.0119;-5.824,4.1827,6.9047;-4.5216,2.6434,7.7485;-3.4785,2.5521,8.0891;-5.1406,2.4464,8.6394;-4.8248,1.5787,6.696;-4.2799,1.7817,5.7572;-5.898,1.6349,6.4273;-4.5861,.1456,7.1581;-4.3479,-.0879,8.3845;-5.2028,-.5928,6.606;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262151168673</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000978514644 0.000296172522 0.032602016289 0.008463299577</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095867067 -0.000176220 0.000129537 0.000204555 0.000387480 0.000453641 0.000800373 0.000988228 0.001406809 0.001523058 0.001941713 0.003002023 0.003253444 0.003418666 0.004057614 0.004748974 0.004806247 0.005898334 0.006841252 0.008380711 0.008923623 0.009766749 0.010733982 0.015918064 0.017998073 0.018710934 0.021213698 0.023480327 0.026612941 0.028424683 0.028907720 0.032404153 0.036629551 0.038838683 0.039171550 0.043305030 0.045183662 0.047106203 0.050296666 0.050932370 0.051317013 0.052134417 0.052460479 0.053123849 0.054621480 0.055401284 0.056365398 0.059617102 0.061764917 0.062623593 0.067435212 0.068807579 0.070398549 0.071943428 0.076066581 0.077021599 0.077731220 0.079226412 0.081059138 0.087211234 0.089986487 0.093924270 0.099191218 0.103683691 0.106965967 0.109318425 0.112229108 0.113662866 0.114450102 0.116361883 0.118801824 0.122146465 0.123531134 0.133198143 0.142465063 0.146686590 0.150800429 0.153452122 0.153838946 0.166710158 0.170679868 0.173595819 0.177062087 0.186582283 0.190675556 0.207808245 0.211145672 0.215268569 0.226726817 0.241647965 0.259310890 0.265495278 0.302454183 0.312898942 0.356339529 0.366574577 0.395346839 0.452158100 0.466161112 0.526240753 0.542873408 0.564529111 0.593231195 0.636878712 0.655806013 0.699354620 0.751872201 0.762238392 0.764711037 0.769026776 0.773328389 0.773737306 0.788428855 0.793441352 0.797448458 0.802847155 0.809556288 0.811427630 0.825442590 0.835810209 0.839189633 0.849068344 0.854032169 0.868310439 0.880975210 0.891055349 0.900262325 0.916297203 0.922134115 0.923100643 0.924915875 0.935625579 1.046029710 1.118789554 1.289154523</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.28947904" y3="-2.0977491" z3="2.84184333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.25108041" y3="-1.74258013" z3="2.95637536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77309236" y3="-1.45250099" z3="2.08862892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.24960907" y3="-3.12153662" z3="2.43065502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.05569284" y3="-2.06230905" z3="4.16202711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.11730986" y3="-2.29695489" z3="3.9679514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.04404818" y3="-1.03257146" z3="4.55887186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54622192" y3="-3.04833996" z3="5.21967207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.63131967" y3="-4.07112257" z3="4.80982964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20513666" y3="-3.02077363" z3="6.10623344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09034698" y3="-2.85203945" z3="5.68473773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42330772" y3="-2.73103882" z3="4.81499606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.77086111" y3="-3.75700756" z3="6.22620196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.88737159" y3="-1.70446043" z3="6.64104096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82016073" y3="0.5933168" z3="6.93559527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97182738" y3="0.53882204" z3="8.02578233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.0796471" y3="1.62306877" z3="6.63672713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33962422" y3="0.37218655" z3="6.58356079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.24625584" y3="1.18384469" z3="7.05505888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.21268357" y3="0.49686897" z3="5.49186649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25654623" y3="-0.97373704" z3="7.00031565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.29641574" y3="-1.02333826" z3="6.62563425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2810057" y3="-1.79631946" z3="6.48959527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.25829057" y3="-1.23427761" z3="8.50664973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77663919" y3="-1.21498518" z3="8.88729161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79951673" y3="-0.4139255" z3="9.01495527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88978" y3="-2.57412494" z3="8.87371493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.93879349" y3="-2.63439818" z3="8.52843344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88384917" y3="-2.73545759" z3="9.96606913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33339461" y3="-3.40897006" z3="8.4096071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.97643941" y3="-1.99708267" z3="7.89816158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.55706105" y3="-1.16498074" z3="8.36401549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.75068706" y3="-0.3724769" z3="6.23089174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80421857" y3="-0.22831957" z3="5.14301953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.77867224" y3="4.05731421" z3="7.23467978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13383082" y3="4.29551902" z3="6.36926058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.57817076" y3="4.80841128" z3="8.01774537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.8281262" y3="4.18250167" z3="6.91184018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.51874425" y3="2.6438055" z3="7.74843807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.47424669" y3="2.55445995" z3="8.08681553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.13552936" y3="2.44217773" z3="8.64022033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.82104751" y3="1.5805898" z3="6.69401125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.27706335" y3="1.7863441" z3="5.75520649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.89457518" y3="1.63535344" z3="6.42605762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57953139" y3="0.14709866" z3="7.15374366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3399951" y3="-0.08759154" z3="8.37976827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19592217" y3="-0.59137603" z3="6.60155422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2895,-2.0977,2.8418;-3.2511,-1.7426,2.9564;-4.7731,-1.4525,2.0886;-4.2496,-3.1215,2.4307;-5.0557,-2.0623,4.162;-6.1173,-2.297,3.968;-5.044,-1.0326,4.5589;-4.5462,-3.0483,5.2197;-4.6313,-4.0711,4.8098;-5.2051,-3.0208,6.1062;-3.0903,-2.852,5.6847;-2.4233,-2.731,4.815;-2.7709,-3.757,6.2262;-2.8874,-1.7045,6.641;-1.8202,.5933,6.9356;-1.9718,.5388,8.0258;-2.0796,1.6231,6.6367;-.3396,.3722,6.5836;.2463,1.1838,7.0551;-.2127,.4969,5.4919;.2565,-.9737,7.0003;1.2964,-1.0233,6.6256;-.281,-1.7963,6.4896;.2583,-1.2343,8.5066;-.7766,-1.215,8.8873;.7995,-.4139,9.015;.8898,-2.5741,8.8737;1.9388,-2.6344,8.5284;.8838,-2.7355,9.9661;.3334,-3.409,8.4096;-2.9764,-1.9971,7.8982;-3.5571,-1.165,8.364;-2.7507,-.3725,6.2309;-2.8042,-.2283,5.143;-4.7787,4.0573,7.2347;-4.1338,4.2955,6.3693;-4.5782,4.8084,8.0177;-5.8281,4.1825,6.9118;-4.5187,2.6438,7.7484;-3.4742,2.5545,8.0868;-5.1355,2.4422,8.6402;-4.821,1.5806,6.694;-4.2771,1.7863,5.7552;-5.8946,1.6354,6.4261;-4.5795,.1471,7.1537;-4.34,-.0876,8.3798;-5.1959,-.5914,6.6016;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262147483488</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000842218137 0.000245259166 0.034177471501 0.008420406140</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095866988 -0.000142310 0.000125603 0.000184439 0.000389273 0.000456236 0.000858684 0.001015830 0.001421760 0.001556319 0.001942553 0.003004965 0.003254173 0.003573273 0.004064730 0.004748890 0.004806396 0.005902879 0.006843155 0.008380367 0.008924469 0.009774716 0.010733678 0.015919679 0.017998329 0.018711134 0.021213654 0.023480309 0.026613155 0.028424717 0.028910791 0.032408052 0.036630210 0.038838837 0.039172197 0.043307626 0.045183469 0.047106246 0.050296968 0.050933221 0.051320382 0.052137237 0.052460366 0.053123488 0.054619970 0.055401533 0.056371651 0.059636150 0.061765213 0.062625061 0.067435894 0.068807982 0.070398412 0.071943662 0.076070439 0.077026474 0.077730593 0.079234297 0.081060506 0.087211863 0.089988063 0.093924721 0.099191139 0.103683823 0.106967977 0.109320000 0.112229395 0.113666170 0.114450809 0.116362245 0.118801647 0.122149798 0.123535479 0.133202999 0.142475934 0.146687673 0.150800695 0.153450641 0.153842255 0.166712701 0.170680334 0.173608737 0.177091610 0.186648462 0.190675600 0.207836889 0.211228872 0.215312485 0.226744945 0.241667062 0.259338366 0.265535987 0.302483533 0.312913725 0.356460149 0.366598364 0.395361191 0.452195946 0.466195853 0.526343500 0.542884087 0.564588510 0.593268143 0.636878831 0.655817767 0.699355282 0.751872667 0.762246304 0.764732860 0.769052336 0.773351336 0.773747116 0.788428888 0.793442727 0.797449504 0.802852129 0.809568540 0.811454004 0.825442781 0.835810223 0.839195619 0.849158717 0.854035426 0.868310634 0.881054993 0.891055411 0.900262452 0.916329725 0.922176333 0.923110063 0.924915958 0.935626759 1.046030231 1.118789752 1.289154429</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.26704673" y3="-2.08990974" z3="2.84759167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.22755822" y3="-1.74050448" z3="2.97428187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73891489" y3="-1.44032382" z3="2.09099537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.22808005" y3="-3.11357871" z3="2.43420445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04797872" y3="-2.05338018" z3="4.159589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.10851178" y3="-2.28400342" z3="3.95381153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03709211" y3="-1.0239281" z3="4.55848796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55381377" y3="-3.04326315" z3="5.2206095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.64195733" y3="-4.06520414" z3="4.80916517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22017281" y3="-3.01213264" z3="6.10139281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10071983" y3="-2.85770764" z3="5.69792348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.4256275" y3="-2.74599285" z3="4.83331478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.79387203" y3="-3.76330297" z3="6.24511007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89487342" y3="-1.70799619" z3="6.65111718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82473698" y3="0.58940358" z3="6.93833528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97154889" y3="0.53438518" z3="8.02910673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08645819" y3="1.61897556" z3="6.64089449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34564832" y3="0.36989577" z3="6.57966874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.24158169" y3="1.18194124" z3="7.04881532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22375371" y3="0.49513302" z3="5.48747301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25368392" y3="-0.97555934" z3="6.9931659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.29234829" y3="-1.02319848" z3="6.61480559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.28449247" y3="-1.79858284" z3="6.4836682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26118986" y3="-1.23714675" z3="8.49931088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7728032" y3="-1.22421411" z3="8.88293114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79903281" y3="-0.41392226" z3="9.0067145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90168775" y3="-2.57347305" z3="8.86336443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.94832015" y3="-2.62837632" z3="8.51246772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.90277718" y3="-2.73477014" z3="9.95516002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34768455" y3="-3.41110425" z3="8.40289776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98308433" y3="-1.99669972" z3="7.90924879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56326699" y3="-1.16305363" z3="8.37273746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.75653398" y3="-0.3774921" z3="6.23707263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81025372" y3="-0.23613175" z3="5.14887815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.77900109" y3="4.05640872" z3="7.2287746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13237514" y3="4.29065232" z3="6.36372101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.57861775" y3="4.8095969" z3="8.00972454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.82759616" y3="4.18220238" z3="6.90389783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5222693" y3="2.64425135" z3="7.74719165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.47848507" y3="2.55410669" z3="8.08711912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.1405318" y3="2.4465955" z3="8.63875406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.82521194" y3="1.57856719" z3="6.69554597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.28067303" y3="1.78127075" z3="5.75642839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.89854442" y3="1.63377742" z3="6.42703749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5853491" y3="0.14609049" z3="7.15896469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34598161" y3="-0.08581434" z3="8.3854787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20235384" y3="-0.59314967" z3="6.6084022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.267,-2.0899,2.8476;-3.2276,-1.7405,2.9743;-4.7389,-1.4403,2.091;-4.2281,-3.1136,2.4342;-5.048,-2.0534,4.1596;-6.1085,-2.284,3.9538;-5.0371,-1.0239,4.5585;-4.5538,-3.0433,5.2206;-4.642,-4.0652,4.8092;-5.2202,-3.0121,6.1014;-3.1007,-2.8577,5.6979;-2.4256,-2.746,4.8333;-2.7939,-3.7633,6.2451;-2.8949,-1.708,6.6511;-1.8247,.5894,6.9383;-1.9715,.5344,8.0291;-2.0865,1.619,6.6409;-.3456,.3699,6.5797;.2416,1.1819,7.0488;-.2238,.4951,5.4875;.2537,-.9756,6.9932;1.2923,-1.0232,6.6148;-.2845,-1.7986,6.4837;.2612,-1.2371,8.4993;-.7728,-1.2242,8.8829;.799,-.4139,9.0067;.9017,-2.5735,8.8634;1.9483,-2.6284,8.5125;.9028,-2.7348,9.9552;.3477,-3.4111,8.4029;-2.9831,-1.9967,7.9092;-3.5633,-1.1631,8.3727;-2.7565,-.3775,6.2371;-2.8103,-.2361,5.1489;-4.779,4.0564,7.2288;-4.1324,4.2907,6.3637;-4.5786,4.8096,8.0097;-5.8276,4.1822,6.9039;-4.5223,2.6443,7.7472;-3.4785,2.5541,8.0871;-5.1405,2.4466,8.6388;-4.8252,1.5786,6.6955;-4.2807,1.7813,5.7564;-5.8985,1.6338,6.427;-4.5853,.1461,7.159;-4.346,-.0858,8.3855;-5.2024,-.5931,6.6084;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262157008174</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000198084361 0.000061340066 0.032504019568 0.008403351149</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002271759354 0.001514506236</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.095867253 -0.000260321 0.000076229 0.000149191 0.000377546 0.000453757 0.000865392 0.001016589 0.001417425 0.001577199 0.001945144 0.003003861 0.003250157 0.003697258 0.004097662 0.004751658 0.004806249 0.005909670 0.006845043 0.008379718 0.008924039 0.009779057 0.010734151 0.015920359 0.017998472 0.018712024 0.021213659 0.023478630 0.026614018 0.028424888 0.028918612 0.032417419 0.036631541 0.038839212 0.039173735 0.043310347 0.045182812 0.047106569 0.050297537 0.050935787 0.051321727 0.052141423 0.052460120 0.053123612 0.054621608 0.055402802 0.056383922 0.059666361 0.061765514 0.062622534 0.067433541 0.068814842 0.070401783 0.071940072 0.076080888 0.077041585 0.077728778 0.079248214 0.081061639 0.087210513 0.089989920 0.093925059 0.099189805 0.103683738 0.106972938 0.109321585 0.112227507 0.113668126 0.114450857 0.116362567 0.118801290 0.122153532 0.123540579 0.133212570 0.142495485 0.146687204 0.150801149 0.153461364 0.153844492 0.166714766 0.170682917 0.173612038 0.177117505 0.186733588 0.190675113 0.207847065 0.211352067 0.215413587 0.226748282 0.241696358 0.259384837 0.265577132 0.302527225 0.312922870 0.356579422 0.366621983 0.395368885 0.452248627 0.466240626 0.526442407 0.542894261 0.564672993 0.593320106 0.636879419 0.655829334 0.699355814 0.751879283 0.762258128 0.764759785 0.769081364 0.773373875 0.773755473 0.788428891 0.793444292 0.797454114 0.802856490 0.809586317 0.811486388 0.825443316 0.835810278 0.839201134 0.849236318 0.854043456 0.868312713 0.881129147 0.891059033 0.900266364 0.916355554 0.922206508 0.923119256 0.924916522 0.935627696 1.046036398 1.118790072 1.289154923</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.25615864" y3="-2.07751216" z3="2.85661099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.21769294" y3="-1.72327477" z3="2.9868402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.72926298" y3="-1.4275722" z3="2.10118568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.21129122" y3="-3.10029591" z3="2.43958496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04180438" y3="-2.04922519" z3="4.16689342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.10163117" y3="-2.28237996" z3="3.95716841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03530016" y3="-1.02113515" z3="4.57067362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54824164" y3="-3.04274768" z3="5.22466569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.63463611" y3="-4.06315031" z3="4.80904859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21605614" y3="-3.01564961" z3="6.10447518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.09608351" y3="-2.85823497" z3="5.70486709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.41915326" y3="-2.74860484" z3="4.8414006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.79134993" y3="-3.76336311" z3="6.2540128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89085437" y3="-1.70698204" z3="6.65616386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82212818" y3="0.59171539" z3="6.93699905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96793708" y3="0.5398772" z3="8.02803547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.08410255" y3="1.62050674" z3="6.63694507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34355406" y3="0.37041532" z3="6.57705854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.24530443" y3="1.18113057" z3="7.04637563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.22240972" y3="0.49631258" z3="5.48487425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25352935" y3="-0.97670551" z3="6.98847711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.29169257" y3="-1.0267483" z3="6.60854856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2874478" y3="-1.79781803" z3="6.47853211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26239909" y3="-1.24029351" z3="8.49442025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7704085" y3="-1.213875" z3="8.8817057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81338682" y3="-0.42497408" z3="9.00141187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88482752" y3="-2.58664108" z3="8.85395199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.92828549" y3="-2.65769283" z3="8.49744346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.88907349" y3="-2.74929517" z3="9.94518091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31518053" y3="-3.41483691" z3="8.39588416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.97692926" y3="-1.99404743" z3="7.91489843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.55430339" y3="-1.1594682" z3="8.37883441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7547526" y3="-0.37710577" z3="6.23957588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81061382" y3="-0.23791182" z3="5.1512174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79396949" y3="4.05520001" z3="7.21925086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15463987" y3="4.29007318" z3="6.34892593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59381665" y3="4.81311235" z3="7.9954543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.84553449" y3="4.17213431" z3="6.90085158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52433499" y3="2.64712962" z3="7.74203851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.47778503" y3="2.5654343" z3="8.07553839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.13578146" y3="2.44916332" z3="8.63821311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.82699344" y3="1.57542984" z3="6.69662187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.28595499" y3="1.77541904" z3="5.75493733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.90133474" y3="1.62614626" z3="6.43126277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58149857" y3="0.14579772" z3="7.16561232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33672046" y3="-0.08064537" z3="8.3920195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19869574" y3="-0.59747355" z3="6.62066403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2562,-2.0775,2.8566;-3.2177,-1.7233,2.9868;-4.7293,-1.4276,2.1012;-4.2113,-3.1003,2.4396;-5.0418,-2.0492,4.1669;-6.1016,-2.2824,3.9572;-5.0353,-1.0211,4.5707;-4.5482,-3.0427,5.2247;-4.6346,-4.0632,4.809;-5.2161,-3.0156,6.1045;-3.0961,-2.8582,5.7049;-2.4192,-2.7486,4.8414;-2.7913,-3.7634,6.254;-2.8909,-1.707,6.6562;-1.8221,.5917,6.937;-1.9679,.5399,8.028;-2.0841,1.6205,6.6369;-.3436,.3704,6.5771;.2453,1.1811,7.0464;-.2224,.4963,5.4849;.2535,-.9767,6.9885;1.2917,-1.0267,6.6085;-.2874,-1.7978,6.4785;.2624,-1.2403,8.4944;-.7704,-1.2139,8.8817;.8134,-.425,9.0014;.8848,-2.5866,8.854;1.9283,-2.6577,8.4974;.8891,-2.7493,9.9452;.3152,-3.4148,8.3959;-2.9769,-1.994,7.9149;-3.5543,-1.1595,8.3788;-2.7548,-.3771,6.2396;-2.8106,-.2379,5.1512;-4.794,4.0552,7.2193;-4.1546,4.2901,6.3489;-4.5938,4.8131,7.9955;-5.8455,4.1721,6.9009;-4.5243,2.6471,7.742;-3.4778,2.5654,8.0755;-5.1358,2.4492,8.6382;-4.827,1.5754,6.6966;-4.286,1.7754,5.7549;-5.9013,1.6261,6.4313;-4.5815,.1458,7.1656;-4.3367,-.0806,8.392;-5.1987,-.5975,6.6207;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262155720226</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000754660678 0.000157063723 0.031590232906 0.008405630500</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095866401 0.000010753 0.000131277 0.000184141 0.000385944 0.000454027 0.000866096 0.001015851 0.001424211 0.001581261 0.001957770 0.003005186 0.003251608 0.003695387 0.004109306 0.004754779 0.004806257 0.005911004 0.006849418 0.008379793 0.008924149 0.009779111 0.010734578 0.015920729 0.017998795 0.018712448 0.021213910 0.023479297 0.026614061 0.028424900 0.028920562 0.032421410 0.036632002 0.038839274 0.039173787 0.043310962 0.045182925 0.047106896 0.050298472 0.050936266 0.051323048 0.052142465 0.052460157 0.053124014 0.054621982 0.055402919 0.056386485 0.059674835 0.061766558 0.062623681 0.067434147 0.068815981 0.070401958 0.071940938 0.076083863 0.077045746 0.077730181 0.079251057 0.081062403 0.087210673 0.089991656 0.093925119 0.099189893 0.103683803 0.106976261 0.109321847 0.112227805 0.113670767 0.114451020 0.116362659 0.118801372 0.122155562 0.123542531 0.133221204 0.142498558 0.146687619 0.150801833 0.153465038 0.153844627 0.166714981 0.170683342 0.173624373 0.177129908 0.186746639 0.190675528 0.207847701 0.211374971 0.215510472 0.226757344 0.241699356 0.259406119 0.265598766 0.302528104 0.312931510 0.356617264 0.366664409 0.395369233 0.452255545 0.466260774 0.526458016 0.542895880 0.564694059 0.593326034 0.636879844 0.655830778 0.699357226 0.751879635 0.762259790 0.764763846 0.769085767 0.773377935 0.773756735 0.788429015 0.793449149 0.797461483 0.802856669 0.809588421 0.811487907 0.825444102 0.835813144 0.839204622 0.849282579 0.854046356 0.868312827 0.881228971 0.891062243 0.900278120 0.916380123 0.922208186 0.923119450 0.924917155 0.935630200 1.046038968 1.118790309 1.289160344</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.23564846" y3="-2.07421252" z3="2.86049352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.19898274" y3="-1.72269553" z3="3.00380986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69767275" y3="-1.42326648" z3="2.09874335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.18777573" y3="-3.09644065" z3="2.44441791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03631437" y3="-2.04364427" z3="4.16100061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.09353704" y3="-2.27429291" z3="3.93846813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03261996" y3="-1.01575339" z3="4.56414442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55781173" y3="-3.03770805" z3="5.2257371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.64786939" y3="-4.05875892" z3="4.81213271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.23291863" y3="-3.00385569" z3="6.09998634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.10796353" y3="-2.86297517" z3="5.71740423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42325589" y3="-2.76263487" z3="4.85859036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.81536784" y3="-3.7687085" z3="6.27251606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.89945738" y3="-1.70958977" z3="6.6656892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82685252" y3="0.58784975" z3="6.9420767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96901184" y3="0.53399547" z3="8.03353504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09055259" y3="1.6169031" z3="6.64467422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34917027" y3="0.36904824" z3="6.57677829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.24035177" y3="1.17944788" z3="7.04601334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23181576" y3="0.49774768" z3="5.48443688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25114881" y3="-0.97815734" z3="6.98296629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2871662" y3="-1.02637212" z3="6.59772166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29149871" y3="-1.79896783" z3="6.47476963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26829588" y3="-1.24408881" z3="8.4881557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76227845" y3="-1.22402978" z3="8.88029412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81674878" y3="-0.42665496" z3="8.99339873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90087887" y3="-2.58664728" z3="8.84298679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.94348454" y3="-2.64968307" z3="8.48183253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.91108508" y3="-2.75059289" z3="9.93424213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33528872" y3="-3.41839809" z3="8.38603988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98541524" y3="-1.99288362" z3="7.9253191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.563158" y3="-1.15672982" z3="8.38652302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76057212" y3="-0.38085664" z3="6.24598235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81543625" y3="-0.24370061" z3="5.15733773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79411378" y3="4.05616067" z3="7.21535962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15427214" y3="4.28810896" z3="6.34470371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59221986" y3="4.81499683" z3="7.9905026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.84538816" y3="4.17513488" z3="6.89656567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52767704" y3="2.6482599" z3="7.740521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48174545" y3="2.56513927" z3="8.0756664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14046928" y3="2.45265658" z3="8.63628891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83076176" y3="1.57534314" z3="6.69631494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.28834392" y3="1.7730209" z3="5.75487291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.9047386" y3="1.62711379" z3="6.42966013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58792691" y3="0.14607743" z3="7.16812604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3458863" y3="-0.07830112" z3="8.39544748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20543228" y3="-0.59706648" z3="6.62310447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2356,-2.0742,2.8605;-3.199,-1.7227,3.0038;-4.6977,-1.4233,2.0987;-4.1878,-3.0964,2.4444;-5.0363,-2.0436,4.161;-6.0935,-2.2743,3.9385;-5.0326,-1.0158,4.5641;-4.5578,-3.0377,5.2257;-4.6479,-4.0588,4.8121;-5.2329,-3.0039,6.1;-3.108,-2.863,5.7174;-2.4233,-2.7626,4.8586;-2.8154,-3.7687,6.2725;-2.8995,-1.7096,6.6657;-1.8269,.5878,6.9421;-1.969,.534,8.0335;-2.0906,1.6169,6.6447;-.3492,.369,6.5768;.2404,1.1794,7.046;-.2318,.4977,5.4844;.2511,-.9782,6.983;1.2872,-1.0264,6.5977;-.2915,-1.799,6.4748;.2683,-1.2441,8.4882;-.7623,-1.224,8.8803;.8167,-.4267,8.9934;.9009,-2.5866,8.843;1.9435,-2.6497,8.4818;.9111,-2.7506,9.9342;.3353,-3.4184,8.386;-2.9854,-1.9929,7.9253;-3.5632,-1.1567,8.3865;-2.7606,-.3809,6.246;-2.8154,-.2437,5.1573;-4.7941,4.0562,7.2154;-4.1543,4.2881,6.3447;-4.5922,4.815,7.9905;-5.8454,4.1751,6.8966;-4.5277,2.6483,7.7405;-3.4817,2.5651,8.0757;-5.1405,2.4527,8.6363;-4.8308,1.5753,6.6963;-4.2883,1.773,5.7549;-5.9047,1.6271,6.4297;-4.5879,.1461,7.1681;-4.3459,-.0783,8.3954;-5.2054,-.5971,6.6231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262160200593</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000293439519 0.000082232779 0.027008125008 0.008393865924</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001533535773 0.001022357182</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.095866690 0.000049176 0.000133682 0.000165946 0.000396839 0.000451384 0.000864019 0.001007239 0.001425726 0.001594217 0.001966771 0.003005368 0.003252288 0.003700264 0.004114203 0.004753415 0.004807463 0.005912108 0.006848009 0.008380638 0.008923257 0.009777820 0.010736293 0.015920337 0.017998195 0.018712341 0.021214016 0.023479013 0.026613789 0.028424880 0.028923828 0.032425800 0.036631564 0.038839326 0.039173956 0.043310665 0.045182830 0.047107295 0.050298220 0.050937475 0.051322775 0.052144312 0.052460255 0.053124086 0.054622701 0.055401351 0.056386568 0.059674914 0.061766905 0.062624020 0.067434017 0.068815165 0.070399211 0.071938903 0.076085319 0.077047646 0.077731627 0.079251947 0.081062220 0.087210914 0.089995296 0.093925170 0.099189499 0.103683856 0.106976287 0.109321832 0.112227389 0.113669699 0.114450449 0.116362764 0.118801578 0.122154833 0.123546802 0.133225748 0.142500716 0.146687580 0.150801279 0.153458356 0.153842298 0.166714879 0.170683871 0.173633443 0.177129011 0.186759392 0.190675795 0.207850850 0.211376042 0.215512654 0.226754266 0.241702124 0.259405645 0.265599204 0.302531169 0.312931374 0.356620019 0.366665729 0.395370283 0.452262707 0.466266928 0.526470173 0.542898061 0.564707279 0.593331053 0.636879929 0.655831478 0.699356813 0.751876508 0.762260771 0.764765652 0.769102023 0.773378421 0.773757059 0.788429144 0.793449545 0.797461388 0.802856859 0.809588568 0.811488315 0.825444271 0.835813676 0.839207525 0.849280920 0.854047315 0.868314150 0.881241752 0.891069187 0.900282010 0.916377653 0.922193014 0.923115939 0.924917704 0.935632680 1.046038876 1.118790977 1.289162478</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.21949538" y3="-2.07239234" z3="2.86506628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.18052609" y3="-1.72941578" z3="3.01711577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67066462" y3="-1.41653341" z3="2.10126574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.1764176" y3="-3.09471545" z3="2.44755714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03042723" y3="-2.03830893" z3="4.15927552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.08716123" y3="-2.26452441" z3="3.92861926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02564932" y3="-1.01048112" z3="4.56291727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5639235" y3="-3.03474127" z3="5.22670932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65516038" y3="-4.0549176" z3="4.81185657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24520184" y3="-2.99859449" z3="6.09575883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11691065" y3="-2.8669035" z3="5.72862157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42591182" y3="-2.77269187" z3="4.87430487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.83333299" y3="-3.77281884" z3="6.28778601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90760458" y3="-1.71209196" z3="6.67501225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83271294" y3="0.58450846" z3="6.94802363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9702565" y3="0.52734314" z3="8.03980967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09935265" y3="1.61394208" z3="6.65449919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35632109" y3="0.36927764" z3="6.57598707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23368825" y3="1.17972324" z3="7.04435284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24404154" y3="0.50064498" z3="5.48349985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24855927" y3="-0.97760939" z3="6.97647987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28413117" y3="-1.0212911" z3="6.58883746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29287122" y3="-1.7985408" z3="6.46670851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26958567" y3="-1.24815128" z3="8.48105464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76146292" y3="-1.24055509" z3="8.87372816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80963299" y3="-0.42624891" z3="8.98893348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9170876" y3="-2.58507793" z3="8.83110543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95987252" y3="-2.635765" z3="8.46854629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.9303415" y3="-2.75231341" z3="9.92177147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.36019592" y3="-3.4216616" z3="8.37227318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99482874" y3="-1.99242143" z3="7.93528712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57361268" y3="-1.15523042" z3="8.39356392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76644966" y3="-0.38462666" z3="6.25280931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81966488" y3="-0.24908155" z3="5.16393474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.78652254" y3="4.05695572" z3="7.20986119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13500017" y3="4.28390231" z3="6.34615666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.58914627" y3="4.816005" z3="7.98569771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.83354165" y3="4.18121516" z3="6.87854556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53421557" y3="2.64843014" z3="7.74091619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.49183444" y3="2.55921638" z3="8.0862396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.15690587" y3="2.45857423" z3="8.6313441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83440926" y3="1.57515897" z3="6.69635755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.28731126" y3="1.77128739" z3="5.75729608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.9069906" y3="1.62833268" z3="6.42446976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.595594" y3="0.1461896" z3="7.17089748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35625196" y3="-0.07684454" z3="8.39888042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21289326" y3="-0.59681973" z3="6.62561732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2195,-2.0724,2.8651;-3.1805,-1.7294,3.0171;-4.6707,-1.4165,2.1013;-4.1764,-3.0947,2.4476;-5.0304,-2.0383,4.1593;-6.0872,-2.2645,3.9286;-5.0256,-1.0105,4.5629;-4.5639,-3.0347,5.2267;-4.6552,-4.0549,4.8119;-5.2452,-2.9986,6.0958;-3.1169,-2.8669,5.7286;-2.4259,-2.7727,4.8743;-2.8333,-3.7728,6.2878;-2.9076,-1.7121,6.675;-1.8327,.5845,6.948;-1.9703,.5273,8.0398;-2.0994,1.6139,6.6545;-.3563,.3693,6.576;.2337,1.1797,7.0444;-.244,.5006,5.4835;.2486,-.9776,6.9765;1.2841,-1.0213,6.5888;-.2929,-1.7985,6.4667;.2696,-1.2482,8.4811;-.7615,-1.2406,8.8737;.8096,-.4262,8.9889;.9171,-2.5851,8.8311;1.9599,-2.6358,8.4685;.9303,-2.7523,9.9218;.3602,-3.4217,8.3723;-2.9948,-1.9924,7.9353;-3.5736,-1.1552,8.3936;-2.7664,-.3846,6.2528;-2.8197,-.2491,5.1639;-4.7865,4.057,7.2099;-4.135,4.2839,6.3462;-4.5891,4.816,7.9857;-5.8335,4.1812,6.8785;-4.5342,2.6484,7.7409;-3.4918,2.5592,8.0862;-5.1569,2.4586,8.6313;-4.8344,1.5752,6.6964;-4.2873,1.7713,5.7573;-5.907,1.6283,6.4245;-4.5956,.1462,7.1709;-4.3563,-.0768,8.3989;-5.2129,-.5968,6.6256;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262160868592</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000503856400 0.000101582641 0.035202327847 0.008366706662</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.095864791 -0.000051958 -0.000003586 0.000152762 0.000389242 0.000500177 0.000841086 0.000998195 0.001389726 0.001592359 0.001960450 0.003005122 0.003248537 0.003678191 0.004114236 0.004753417 0.004808086 0.005912338 0.006848343 0.008384635 0.008923682 0.009778424 0.010738391 0.015920221 0.017997232 0.018712489 0.021214715 0.023478999 0.026611964 0.028424925 0.028921190 0.032427710 0.036629644 0.038839097 0.039174013 0.043310864 0.045182568 0.047107575 0.050297991 0.050935205 0.051324169 0.052144320 0.052459976 0.053124315 0.054622530 0.055400447 0.056386465 0.059674976 0.061773239 0.062623509 0.067436580 0.068815279 0.070399552 0.071938513 0.076084913 0.077047148 0.077732014 0.079252351 0.081063839 0.087214834 0.089996372 0.093925300 0.099189427 0.103683893 0.106976203 0.109322753 0.112227402 0.113670006 0.114452877 0.116362753 0.118799372 0.122153587 0.123545161 0.133225680 0.142500980 0.146688948 0.150803764 0.153452775 0.153843156 0.166714342 0.170682104 0.173638747 0.177129443 0.186760000 0.190678666 0.207859835 0.211380670 0.215547552 0.226783789 0.241713149 0.259401659 0.265596702 0.302533077 0.312952402 0.356623536 0.366668647 0.395379255 0.452262256 0.466271093 0.526475653 0.542896716 0.564706164 0.593327761 0.636879397 0.655829387 0.699356070 0.751869038 0.762259276 0.764765824 0.769104715 0.773380775 0.773758121 0.788429176 0.793449802 0.797462942 0.802857169 0.809592993 0.811490360 0.825444426 0.835814555 0.839207592 0.849281700 0.854047672 0.868312928 0.881247182 0.891075642 0.900287523 0.916374614 0.922180260 0.923113066 0.924917924 0.935633055 1.046038585 1.118787148 1.289159124</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.19835236" y3="-2.05903095" z3="2.87698426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.16508363" y3="-1.70715363" z3="3.04193305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64644335" y3="-1.40537962" z3="2.10949611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.14121527" y3="-3.07941094" z3="2.45755949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02345963" y3="-2.03501288" z3="4.1620385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.07614791" y3="-2.26522642" z3="3.91883095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02815988" y3="-1.00911394" z3="4.57015205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.564415" y3="-3.03393593" z3="5.23049191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.6550252" y3="-4.05353468" z3="4.81352598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25067959" y3="-2.99783656" z3="6.09577081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11995809" y3="-2.87041122" z3="5.74077394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42363802" y3="-2.78282036" z3="4.89005114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.84395448" y3="-3.7755099" z3="6.30487549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91009766" y3="-1.71283375" z3="6.68367877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83422878" y3="0.58413648" z3="6.94868755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96893844" y3="0.52860634" z3="8.04092564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10191146" y3="1.61301883" z3="6.65435472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35857817" y3="0.36904526" z3="6.57322618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23276229" y3="1.17828323" z3="7.04218425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24841566" y3="0.50269602" z3="5.48072365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24620684" y3="-0.97913588" z3="6.96934025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28024118" y3="-1.02347234" z3="6.57818705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29787909" y3="-1.7982845" z3="6.45984828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27216261" y3="-1.25286215" z3="8.47307711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75657685" y3="-1.2393879" z3="8.87061996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81970913" y3="-0.43561912" z3="8.9799148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9127497" y3="-2.59457461" z3="8.81726417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95321711" y3="-2.65131672" z3="8.44972907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.93007374" y3="-2.76437276" z3="9.90730121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34831388" y3="-3.42636076" z3="8.3593001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.9959376" y3="-1.98949425" z3="7.94491376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57315241" y3="-1.15071565" z3="8.40175914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76923037" y3="-0.38658303" z3="6.25740624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82398397" y3="-0.2543462" z3="5.16817558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79507695" y3="4.05713318" z3="7.20123594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14877109" y3="4.28195068" z3="6.3334391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.5957766" y3="4.81990902" z3="7.97314688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.84392073" y3="4.17745196" z3="6.87479784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53651614" y3="2.65140747" z3="7.73633476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.49267444" y3="2.56652003" z3="8.0777428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.1548721" y3="2.46329992" z3="8.62992641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83790864" y3="1.57346002" z3="6.69679334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.29283331" y3="1.76606436" z3="5.75583915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.91110934" y3="1.62478393" z3="6.42687801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59723888" y3="0.14640115" z3="7.17649166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35579002" y3="-0.07198384" z3="8.40490153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21496941" y3="-0.59911009" z3="6.63472324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.1984,-2.059,2.877;-3.1651,-1.7072,3.0419;-4.6464,-1.4054,2.1095;-4.1412,-3.0794,2.4576;-5.0235,-2.035,4.162;-6.0761,-2.2652,3.9188;-5.0282,-1.0091,4.5702;-4.5644,-3.0339,5.2305;-4.655,-4.0535,4.8135;-5.2507,-2.9978,6.0958;-3.12,-2.8704,5.7408;-2.4236,-2.7828,4.8901;-2.844,-3.7755,6.3049;-2.9101,-1.7128,6.6837;-1.8342,.5841,6.9487;-1.9689,.5286,8.0409;-2.1019,1.613,6.6544;-.3586,.369,6.5732;.2328,1.1783,7.0422;-.2484,.5027,5.4807;.2462,-.9791,6.9693;1.2802,-1.0235,6.5782;-.2979,-1.7983,6.4598;.2722,-1.2529,8.4731;-.7566,-1.2394,8.8706;.8197,-.4356,8.9799;.9127,-2.5946,8.8173;1.9532,-2.6513,8.4497;.9301,-2.7644,9.9073;.3483,-3.4264,8.3593;-2.9959,-1.9895,7.9449;-3.5732,-1.1507,8.4018;-2.7692,-.3866,6.2574;-2.824,-.2543,5.1682;-4.7951,4.0571,7.2012;-4.1488,4.282,6.3334;-4.5958,4.8199,7.9731;-5.8439,4.1775,6.8748;-4.5365,2.6514,7.7363;-3.4927,2.5665,8.0777;-5.1549,2.4633,8.6299;-4.8379,1.5735,6.6968;-4.2928,1.7661,5.7558;-5.9111,1.6248,6.4269;-4.5972,.1464,7.1765;-4.3558,-.072,8.4049;-5.215,-.5991,6.6347;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262161508090</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000255335527 0.000066413487 0.028992431701 0.008356926945</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001762386947 0.001174924631</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.095858501 0.000008964 0.000073219 0.000161960 0.000327915 0.000477499 0.000783090 0.000981550 0.001335484 0.001589200 0.001947724 0.003004734 0.003246332 0.003654548 0.004111913 0.004752072 0.004810271 0.005912362 0.006848446 0.008386285 0.008923992 0.009778392 0.010738881 0.015921397 0.017997307 0.018711797 0.021215219 0.023479848 0.026611376 0.028425477 0.028919688 0.032428650 0.036629439 0.038838999 0.039174444 0.043310836 0.045183377 0.047107752 0.050298127 0.050934844 0.051325101 0.052144329 0.052459824 0.053124020 0.054622787 0.055400229 0.056387086 0.059675447 0.061775812 0.062622737 0.067436285 0.068816224 0.070399927 0.071939337 0.076085882 0.077049151 0.077732859 0.079251152 0.081064269 0.087215682 0.089997686 0.093925294 0.099188701 0.103684106 0.106977316 0.109324061 0.112227695 0.113671504 0.114452720 0.116362749 0.118799388 0.122154606 0.123544414 0.133227097 0.142501353 0.146690246 0.150803997 0.153452961 0.153843573 0.166714717 0.170682745 0.173649393 0.177129700 0.186759828 0.190680075 0.207864342 0.211386483 0.215567845 0.226797091 0.241718694 0.259403742 0.265602242 0.302533843 0.312965516 0.356627008 0.366672047 0.395384643 0.452265168 0.466272601 0.526476984 0.542897006 0.564706558 0.593329658 0.636879615 0.655829730 0.699356058 0.751869216 0.762259419 0.764767210 0.769105027 0.773383338 0.773759674 0.788429383 0.793450040 0.797463562 0.802857756 0.809595727 0.811490377 0.825444581 0.835814476 0.839207934 0.849284620 0.854049209 0.868314097 0.881252195 0.891079919 0.900292644 0.916375350 0.922180544 0.923114597 0.924918533 0.935633513 1.046041461 1.118787842 1.289159602</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.2181961" y3="-2.06615985" z3="2.86619938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.18156029" y3="-1.71908403" z3="3.0200617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67084607" y3="-1.4114218" z3="2.10233916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.17020771" y3="-3.08751248" z3="2.44778602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03047206" y3="-2.03642049" z3="4.15928742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.08615891" y3="-2.26412121" z3="3.92695317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02818332" y3="-1.00945653" z3="4.56486993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56365811" y3="-3.03407625" z3="5.22547976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65546783" y3="-4.0540157" z3="4.80970967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24455806" y3="-2.99841335" z3="6.09495938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11645914" y3="-2.86753626" z3="5.72690961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42571125" y3="-2.7745466" z3="4.87233267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.83384365" y3="-3.77352843" z3="6.28620909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90526643" y3="-1.71262867" z3="6.67280551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83022556" y3="0.5844077" z3="6.94298457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96840232" y3="0.53067931" z3="8.03487763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09547634" y3="1.61325732" z3="6.64626745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35389211" y3="0.36616546" z3="6.57239534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23694305" y3="1.17717384" z3="7.03878103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24078356" y3="0.49414538" z3="5.47956696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24869988" y3="-0.98040634" z3="6.9773078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28374927" y3="-1.02773762" z3="6.58914865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29468682" y3="-1.80195168" z3="6.470954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27037619" y3="-1.24556334" z3="8.4826613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75961895" y3="-1.2298082" z3="8.87698558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81639818" y3="-0.42538442" z3="8.98642908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90980117" y3="-2.58521533" z3="8.8366815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95117982" y3="-2.64444975" z3="8.47186688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.92466942" y3="-2.74802142" z3="9.92790334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34611953" y3="-3.41973143" z3="8.38269381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.98962077" y3="-1.99301717" z3="7.93325411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56653448" y3="-1.15564037" z3="8.39311838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76521762" y3="-0.38513947" z3="6.25012621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8211169" y3="-0.24990681" z3="5.16136934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79449334" y3="4.0551582" z3="7.21077291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15357576" y3="4.28414542" z3="6.34020304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59261231" y3="4.81574082" z3="7.98408981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.84526808" y3="4.17433175" z3="6.89070297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53006083" y3="2.64836397" z3="7.73962671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48446348" y3="2.56478814" z3="8.07550875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14359298" y3="2.45586711" z3="8.6354902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.8340001" y3="1.57332372" z3="6.69789759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.29152503" y3="1.76850713" z3="5.75601375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.90795495" y3="1.62533026" z3="6.43115386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59216261" y3="0.14492921" z3="7.17276208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34915688" y3="-0.07708063" z3="8.40024309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21038981" y3="-0.59900185" z3="6.62961163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2182,-2.0662,2.8662;-3.1816,-1.7191,3.0201;-4.6708,-1.4114,2.1023;-4.1702,-3.0875,2.4478;-5.0305,-2.0364,4.1593;-6.0862,-2.2641,3.927;-5.0282,-1.0095,4.5649;-4.5637,-3.0341,5.2255;-4.6555,-4.054,4.8097;-5.2446,-2.9984,6.095;-3.1165,-2.8675,5.7269;-2.4257,-2.7745,4.8723;-2.8338,-3.7735,6.2862;-2.9053,-1.7126,6.6728;-1.8302,.5844,6.943;-1.9684,.5307,8.0349;-2.0955,1.6133,6.6463;-.3539,.3662,6.5724;.2369,1.1772,7.0388;-.2408,.4941,5.4796;.2487,-.9804,6.9773;1.2837,-1.0277,6.5891;-.2947,-1.802,6.471;.2704,-1.2456,8.4827;-.7596,-1.2298,8.877;.8164,-.4254,8.9864;.9098,-2.5852,8.8367;1.9512,-2.6444,8.4719;.9247,-2.748,9.9279;.3461,-3.4197,8.3827;-2.9896,-1.993,7.9333;-3.5665,-1.1556,8.3931;-2.7652,-.3851,6.2501;-2.8211,-.2499,5.1614;-4.7945,4.0552,7.2108;-4.1536,4.2841,6.3402;-4.5926,4.8157,7.9841;-5.8453,4.1743,6.8907;-4.5301,2.6484,7.7396;-3.4845,2.5648,8.0755;-5.1436,2.4559,8.6355;-4.834,1.5733,6.6979;-4.2915,1.7685,5.756;-5.908,1.6253,6.4312;-4.5922,.1449,7.1728;-4.3492,-.0771,8.4002;-5.2104,-.599,6.6296;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262161607871</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000203595209 0.000047779160 0.014921117535 0.004080524442</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002210268117 0.001473512078</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.095857229 0.000031184 0.000059280 0.000119817 0.000327587 0.000478156 0.000707708 0.000978661 0.001288091 0.001587847 0.001940665 0.003004838 0.003251960 0.003618156 0.004108920 0.004750312 0.004812121 0.005911523 0.006847861 0.008389415 0.008924530 0.009778987 0.010739490 0.015922077 0.017997979 0.018711959 0.021216014 0.023480110 0.026613313 0.028425847 0.028918818 0.032430740 0.036629488 0.038839110 0.039174760 0.043310812 0.045183713 0.047108062 0.050298663 0.050934871 0.051326913 0.052144157 0.052460264 0.053124408 0.054623591 0.055400812 0.056386896 0.059675014 0.061779445 0.062622944 0.067438009 0.068819855 0.070399879 0.071938356 0.076086447 0.077051913 0.077733412 0.079251951 0.081065458 0.087218734 0.089998967 0.093924789 0.099189408 0.103684436 0.106975460 0.109324486 0.112227589 0.113674872 0.114452242 0.116362875 0.118799385 0.122154781 0.123544525 0.133228953 0.142500751 0.146692759 0.150807655 0.153451888 0.153847965 0.166716069 0.170683449 0.173658437 0.177133007 0.186758742 0.190685914 0.207871016 0.211413949 0.215603441 0.226795360 0.241730851 0.259409068 0.265613279 0.302544398 0.312990014 0.356635502 0.366677663 0.395395768 0.452264082 0.466279337 0.526481714 0.542897341 0.564708673 0.593332801 0.636880803 0.655829756 0.699355426 0.751865976 0.762259590 0.764771196 0.769106289 0.773390320 0.773763211 0.788429737 0.793450205 0.797464934 0.802858488 0.809600595 0.811492663 0.825444691 0.835814082 0.839208147 0.849290994 0.854048735 0.868314997 0.881270570 0.891105649 0.900294319 0.916379360 0.922172695 0.923116786 0.924918862 0.935634514 1.046042700 1.118787543 1.289159424</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.20710848" y3="-2.06075628" z3="2.87162846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.17147624" y3="-1.71292651" z3="3.03231913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65592496" y3="-1.405128" z3="2.10629433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.15564461" y3="-3.08149644" z3="2.45173987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02711735" y3="-2.03410997" z3="4.15997303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.08130791" y3="-2.26240622" z3="3.92111766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02822446" y3="-1.0078836" z3="4.56746836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56562016" y3="-3.03333751" z3="5.22700025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65743179" y3="-4.05274415" z3="4.80999773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2496669" y3="-2.99739703" z3="6.09395585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.11986769" y3="-2.87001016" z3="5.73370259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42576243" y3="-2.78082456" z3="4.88137432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.84202962" y3="-3.77580166" z3="6.29574171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90822413" y3="-1.7137156" z3="6.67780592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83230711" y3="0.58331187" z3="6.94396491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96821055" y3="0.52947725" z3="8.03612368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09866853" y3="1.61205279" z3="6.64783586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35658433" y3="0.36588206" z3="6.57044799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.2348358" y3="1.17674483" z3="7.03628873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24561176" y3="0.49472021" z3="5.47752935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2473089" y3="-0.98077833" z3="6.973103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2817892" y3="-1.02721832" z3="6.58329006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2964938" y3="-1.8020626" z3="6.46677089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27139628" y3="-1.24752039" z3="8.47813407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7581035" y3="-1.23310124" z3="8.87388958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.81741829" y3="-0.42743377" z3="8.98207965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91252043" y3="-2.58698254" z3="8.82974567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95397531" y3="-2.64433609" z3="8.4645289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.92787333" y3="-2.75153222" z3="9.92075331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34971678" y3="-3.42150696" z3="8.37449798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99216391" y3="-1.99196986" z3="7.93873967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56896773" y3="-1.15386683" z3="8.39725363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76791601" y3="-0.38696643" z3="6.25297887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82406008" y3="-0.25347747" z3="5.16401474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79415874" y3="4.05528275" z3="7.20719306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15064942" y3="4.28253014" z3="6.33792573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59320996" y3="4.81653405" z3="7.98008765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.8440587" y3="4.1754185" z3="6.8842503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53283338" y3="2.64876407" z3="7.73859583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48794907" y3="2.56406651" z3="8.07677461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14849782" y3="2.45830387" z3="8.63353204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83616257" y3="1.57259965" z3="6.69786682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.2928349" y3="1.76660554" z3="5.75621163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.90984825" y3="1.62438965" z3="6.43011591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59472627" y3="0.14489485" z3="7.17493491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3517749" y3="-0.07519875" z3="8.40273811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21312032" y3="-0.59975178" z3="6.63303545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2071,-2.0608,2.8716;-3.1715,-1.7129,3.0323;-4.6559,-1.4051,2.1063;-4.1556,-3.0815,2.4517;-5.0271,-2.0341,4.16;-6.0813,-2.2624,3.9211;-5.0282,-1.0079,4.5675;-4.5656,-3.0333,5.227;-4.6574,-4.0527,4.81;-5.2497,-2.9974,6.094;-3.1199,-2.87,5.7337;-2.4258,-2.7808,4.8814;-2.842,-3.7758,6.2957;-2.9082,-1.7137,6.6778;-1.8323,.5833,6.944;-1.9682,.5295,8.0361;-2.0987,1.6121,6.6478;-.3566,.3659,6.5704;.2348,1.1767,7.0363;-.2456,.4947,5.4775;.2473,-.9808,6.9731;1.2818,-1.0272,6.5833;-.2965,-1.8021,6.4668;.2714,-1.2475,8.4781;-.7581,-1.2331,8.8739;.8174,-.4274,8.9821;.9125,-2.587,8.8297;1.954,-2.6443,8.4645;.9279,-2.7515,9.9208;.3497,-3.4215,8.3745;-2.9922,-1.992,7.9387;-3.569,-1.1539,8.3973;-2.7679,-.387,6.253;-2.8241,-.2535,5.164;-4.7942,4.0553,7.2072;-4.1506,4.2825,6.3379;-4.5932,4.8165,7.9801;-5.8441,4.1754,6.8843;-4.5328,2.6488,7.7386;-3.4879,2.5641,8.0768;-5.1485,2.4583,8.6335;-4.8362,1.5726,6.6979;-4.2928,1.7666,5.7562;-5.9098,1.6244,6.4301;-4.5947,.1449,7.1749;-4.3518,-.0752,8.4027;-5.2131,-.5998,6.633;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262162103903</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000035135092 0.000008905716 0.025873721906 0.005844067419</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.012807707959 0.008538471973</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.095853688 0.000010212 0.000053821 0.000147533 0.000300329 0.000519300 0.000678833 0.000976909 0.001231046 0.001590725 0.001930335 0.003003123 0.003252313 0.003598274 0.004109456 0.004750203 0.004813392 0.005911688 0.006848503 0.008392984 0.008924808 0.009781605 0.010739582 0.015922888 0.017998448 0.018712510 0.021216359 0.023480920 0.026615324 0.028426274 0.028918894 0.032432935 0.036629241 0.038839104 0.039174695 0.043310717 0.045184117 0.047108651 0.050299293 0.050934413 0.051329559 0.052144049 0.052460308 0.053125092 0.054624987 0.055400410 0.056387482 0.059675059 0.061781086 0.062622687 0.067437412 0.068821896 0.070398994 0.071939000 0.076089905 0.077051831 0.077734205 0.079254179 0.081065211 0.087221057 0.090000617 0.093925031 0.099189778 0.103684636 0.106974931 0.109325465 0.112227605 0.113674408 0.114451574 0.116362880 0.118799930 0.122154848 0.123545103 0.133229415 0.142502428 0.146692830 0.150810017 0.153451122 0.153851520 0.166716760 0.170683844 0.173659925 0.177133405 0.186759205 0.190689682 0.207873307 0.211429777 0.215606050 0.226804383 0.241746382 0.259408227 0.265628525 0.302550168 0.312989118 0.356641154 0.366677675 0.395398082 0.452265953 0.466285891 0.526482269 0.542897091 0.564709091 0.593337981 0.636880427 0.655830054 0.699357695 0.751866746 0.762259590 0.764773017 0.769107968 0.773393089 0.773762835 0.788430406 0.793450389 0.797466507 0.802858882 0.809600812 0.811493391 0.825444665 0.835814649 0.839208265 0.849294587 0.854048564 0.868315547 0.881277421 0.891098800 0.900296737 0.916382494 0.922174929 0.923116908 0.924919038 0.935634918 1.046041665 1.118787286 1.289160788</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.19233581" y3="-2.04787026" z3="2.87910897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.16078213" y3="-1.69318409" z3="3.05056588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63852729" y3="-1.39317141" z3="2.11147118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.12977089" y3="-3.06685799" z3="2.45658172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02437052" y3="-2.03052087" z3="4.15994523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.07549429" y3="-2.26174733" z3="3.91033951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03326301" y3="-1.00624299" z3="4.57218218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56941861" y3="-3.0329843" z3="5.22677204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.66108412" y3="-4.05122616" z3="4.80689236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25771371" y3="-2.99776536" z3="6.09040225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.12568791" y3="-2.87474132" z3="5.74079245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.42695562" y3="-2.79134727" z3="4.89156948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.85506425" y3="-3.78039879" z3="6.30656954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.91234238" y3="-1.71669032" z3="6.68238332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83508932" y3="0.58054188" z3="6.9415745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96806958" y3="0.52849893" z3="8.03418818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.10218237" y3="1.60879827" z3="6.64443614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.36029487" y3="0.36255693" z3="6.56465382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23222408" y3="1.17442517" z3="7.0274191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25211807" y3="0.48928297" z3="5.4711725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24485769" y3="-0.98321597" z3="6.9684212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.27865924" y3="-1.02979688" z3="6.5766972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29954063" y3="-1.80565258" z3="6.46449862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27197111" y3="-1.24734065" z3="8.47391171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75700565" y3="-1.23434455" z3="8.87139882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.8172147" y3="-0.42520556" z3="8.97561885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91643315" y3="-2.58499828" z3="8.82663235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95702816" y3="-2.64118159" z3="8.45916852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.93460408" y3="-2.74744919" z3="9.91777439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3542387" y3="-3.42143939" z3="8.37437404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.9939359" y3="-1.99224218" z3="7.94411343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56987177" y3="-1.15331607" z3="8.40181309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77231284" y3="-0.39095081" z3="6.25449292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83067569" y3="-0.25974298" z3="5.16536156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79267954" y3="4.05401321" z3="7.20354168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14901702" y3="4.27856984" z3="6.33365465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59044836" y3="4.81653678" z3="7.97481634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.84253161" y3="4.17497851" z3="6.88062493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.53316944" y3="2.6481737" z3="7.73769419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.48817795" y3="2.56260305" z3="8.07540963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.1485965" y3="2.46048862" z3="8.63341161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83883814" y3="1.57034364" z3="6.6993534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.29677195" y3="1.76225264" z3="5.75654151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.91290129" y3="1.62243996" z3="6.43308824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59764524" y3="0.14330541" z3="7.17864998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35290884" y3="-0.07477051" z3="8.40643074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2171218" y3="-0.60207658" z3="6.63883791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.1923,-2.0479,2.8791;-3.1608,-1.6932,3.0506;-4.6385,-1.3932,2.1115;-4.1298,-3.0669,2.4566;-5.0244,-2.0305,4.1599;-6.0755,-2.2617,3.9103;-5.0333,-1.0062,4.5722;-4.5694,-3.033,5.2268;-4.6611,-4.0512,4.8069;-5.2577,-2.9978,6.0904;-3.1257,-2.8747,5.7408;-2.427,-2.7913,4.8916;-2.8551,-3.7804,6.3066;-2.9123,-1.7167,6.6824;-1.8351,.5805,6.9416;-1.9681,.5285,8.0342;-2.1022,1.6088,6.6444;-.3603,.3626,6.5647;.2322,1.1744,7.0274;-.2521,.4893,5.4712;.2449,-.9832,6.9684;1.2787,-1.0298,6.5767;-.2995,-1.8057,6.4645;.272,-1.2473,8.4739;-.757,-1.2343,8.8714;.8172,-.4252,8.9756;.9164,-2.585,8.8266;1.957,-2.6412,8.4592;.9346,-2.7474,9.9178;.3542,-3.4214,8.3744;-2.9939,-1.9922,7.9441;-3.5699,-1.1533,8.4018;-2.7723,-.391,6.2545;-2.8307,-.2597,5.1654;-4.7927,4.054,7.2035;-4.149,4.2786,6.3337;-4.5904,4.8165,7.9748;-5.8425,4.175,6.8806;-4.5332,2.6482,7.7377;-3.4882,2.5626,8.0754;-5.1486,2.4605,8.6334;-4.8388,1.5703,6.6994;-4.2968,1.7623,5.7565;-5.9129,1.6224,6.4331;-4.5976,.1433,7.1786;-4.3529,-.0748,8.4064;-5.2171,-.6021,6.6388;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262160908154</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000154948356 0.000037568398 0.022676259975 0.005326744674</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002904193455 0.001936128970</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.095852727 0.000038247 0.000140159 0.000188194 0.000277862 0.000527601 0.000686134 0.000971254 0.001228750 0.001593435 0.001924104 0.003002498 0.003253025 0.003597482 0.004109155 0.004749972 0.004812489 0.005912037 0.006847362 0.008393876 0.008923267 0.009782940 0.010739757 0.015923926 0.017998003 0.018712141 0.021216139 0.023483177 0.026614576 0.028425968 0.028919770 0.032434934 0.036629428 0.038839058 0.039174916 0.043310710 0.045184858 0.047108603 0.050299292 0.050934897 0.051329957 0.052144049 0.052460331 0.053125022 0.054625380 0.055400506 0.056389453 0.059675617 0.061781845 0.062622636 0.067437489 0.068822306 0.070399316 0.071939704 0.076090440 0.077052353 0.077734667 0.079253658 0.081066442 0.087221410 0.090006198 0.093925199 0.099189487 0.103684675 0.106975059 0.109326613 0.112227897 0.113675154 0.114451909 0.116363015 0.118800045 0.122157047 0.123545859 0.133229943 0.142505745 0.146693484 0.150810131 0.153453178 0.153850950 0.166717627 0.170685070 0.173663560 0.177136081 0.186766735 0.190689805 0.207877115 0.211433668 0.215622028 0.226823728 0.241749108 0.259414782 0.265635819 0.302554584 0.312999191 0.356643858 0.366678360 0.395410745 0.452266831 0.466293519 0.526502369 0.542898327 0.564714183 0.593351934 0.636882419 0.655830172 0.699361095 0.751867154 0.762262464 0.764779581 0.769108438 0.773399268 0.773764058 0.788430781 0.793450747 0.797466977 0.802859854 0.809602277 0.811495406 0.825445163 0.835816714 0.839208336 0.849296861 0.854050801 0.868315620 0.881291907 0.891107640 0.900303825 0.916385309 0.922179305 0.923117332 0.924919787 0.935635315 1.046044961 1.118787962 1.289163618</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="-4.20587668" y3="-2.05980988" z3="2.87253994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.17100525" y3="-1.71033332" z3="3.03416059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65500989" y3="-1.40487058" z3="2.10682033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.15244715" y3="-3.08040257" z3="2.45263911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02704363" y3="-2.03441997" z3="4.16014391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.08082791" y3="-2.26343989" z3="3.92024155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.02932063" y3="-1.0083781" z3="4.56806644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56581974" y3="-3.03374122" z3="5.22718182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65727751" y3="-4.05307947" z3="4.8099455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25027746" y3="-2.99805092" z3="6.0938158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.12033961" y3="-2.87037427" z3="5.73458952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.4258166" y3="-2.78141572" z3="4.88259126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.84284953" y3="-3.77607421" z3="6.2969276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.90900423" y3="-1.7139147" z3="6.6785474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83294794" y3="0.58304653" z3="6.94447482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96852126" y3="0.52892304" z3="8.03666162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.09951018" y3="1.6118239" z3="6.64866781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35728716" y3="0.3659569" z3="6.57049819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.23411655" y3="1.17678843" z3="7.03643828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24661749" y3="0.49515629" z3="5.47758271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24698413" y3="-0.98071019" z3="6.97256966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.28148323" y3="-1.02664371" z3="6.58271083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29657881" y3="-1.80196063" z3="6.46589175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27118754" y3="-1.24808094" z3="8.47749892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75841997" y3="-1.2350538" z3="8.87312875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.8161815" y3="-0.42754026" z3="8.98191292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91391163" y3="-2.58696167" z3="8.82856462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95550045" y3="-2.64284704" z3="8.46355032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.92924524" y3="-2.75203985" z3="9.91945678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3522892" y3="-3.42198977" z3="8.37278517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.99328237" y3="-1.99193002" z3="7.93951803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57022956" y3="-1.15375776" z3="8.3977255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76854246" y3="-0.38726133" z3="6.25350038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82449506" y3="-0.25397104" z3="5.16449644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79284411" y3="4.05551798" z3="7.20647714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.1481545" y3="4.28200913" z3="6.33788725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59214556" y3="4.81679817" z3="7.97940558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.84228045" y3="4.17643095" z3="6.88230684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.5332355" y3="2.64891389" z3="7.73850172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.4887558" y3="2.56342971" z3="8.07773019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.14993134" y3="2.45920773" z3="8.6328923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.83646731" y3="1.57274242" z3="6.69773731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.29272031" y3="1.76653605" z3="5.75628128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.91003763" y3="1.62481183" z3="6.42953639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59555684" y3="0.14498931" z3="7.17498792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35299558" y3="-0.07511063" z3="8.40286883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21391049" y3="-0.5995815" z3="6.63289481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.2059,-2.0598,2.8725;-3.171,-1.7103,3.0342;-4.655,-1.4049,2.1068;-4.1524,-3.0804,2.4526;-5.027,-2.0344,4.1601;-6.0808,-2.2634,3.9202;-5.0293,-1.0084,4.5681;-4.5658,-3.0337,5.2272;-4.6573,-4.0531,4.8099;-5.2503,-2.9981,6.0938;-3.1203,-2.8704,5.7346;-2.4258,-2.7814,4.8826;-2.8428,-3.7761,6.2969;-2.909,-1.7139,6.6785;-1.8329,.583,6.9445;-1.9685,.5289,8.0367;-2.0995,1.6118,6.6487;-.3573,.366,6.5705;.2341,1.1768,7.0364;-.2466,.4952,5.4776;.247,-.9807,6.9726;1.2815,-1.0266,6.5827;-.2966,-1.802,6.4659;.2712,-1.2481,8.4775;-.7584,-1.2351,8.8731;.8162,-.4275,8.9819;.9139,-2.587,8.8286;1.9555,-2.6428,8.4636;.9292,-2.752,9.9195;.3523,-3.422,8.3728;-2.9933,-1.9919,7.9395;-3.5702,-1.1538,8.3977;-2.7685,-.3873,6.2535;-2.8245,-.254,5.1645;-4.7928,4.0555,7.2065;-4.1482,4.282,6.3379;-4.5921,4.8168,7.9794;-5.8423,4.1764,6.8823;-4.5332,2.6489,7.7385;-3.4888,2.5634,8.0777;-5.1499,2.4592,8.6329;-4.8365,1.5727,6.6977;-4.2927,1.7665,5.7563;-5.91,1.6248,6.4295;-4.5956,.145,7.175;-4.353,-.0751,8.4029;-5.2139,-.5996,6.6329;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.262162153682</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">-888.08016226 21.18618868 29.28865724 40.39137426 50.03921988 59.33682226 80.26323846 100.80554626 112.71760671 119.36297637 134.62362858 136.69328796 171.57176857 191.26194972 210.13375098 213.75264841 254.70451867 255.85914166 262.60158490 273.51691789 289.41965354 306.06163328 331.78594359 353.26858788 399.74481856 423.56002552 454.68380558 465.90693605 511.26147651 539.02805169 555.20660226 699.07741146 726.48473761 742.08831855 752.01786741 762.71046070 804.76992269 816.67770259 843.29644236 858.92088175 865.61040726 879.68758625 888.77474746 896.11225647 930.83278178 942.95265827 957.36051246 967.60352842 995.72690745 1002.36103999 1036.15747321 1051.88472287 1070.15223521 1075.17074105 1083.29109176 1104.25441019 1113.47714647 1127.82303547 1136.40340646 1142.45624851 1146.24186806 1152.21340855 1177.96511349 1205.34709155 1215.83183370 1239.84173350 1259.25170993 1271.91259526 1276.98994910 1290.88922221 1316.96929524 1322.57035273 1331.36832229 1333.90126618 1335.97160063 1351.46908789 1371.03274949 1376.26976212 1390.44712504 1394.74346931 1406.72060353 1411.21932876 1415.20757736 1419.57887974 1431.91532463 1432.63204047 1439.21528474 1472.85254968 1473.72796833 1477.17845713 1484.05513636 1486.48601586 1487.11443813 1489.95799576 1490.20388831 1492.87366546 1494.62714472 1495.57466769 1499.71467345 1500.87204271 1504.52600978 1508.92239422 1535.21489008 1630.37621125 1687.48685407 1864.70105312 3012.30632086 3019.46475738 3024.17338777 3024.98285876 3027.41613983 3031.28304723 3032.23085434 3037.38626373 3040.69508482 3052.60433315 3064.78381451 3066.13561351 3070.94632511 3076.35677096 3078.63820587 3087.30871025 3091.96718275 3102.53558001 3103.71859331 3105.84069963 3122.02499282 3124.00997481 3124.90866302 3126.32143206 3128.45930856 3128.81504019 3133.62895934 3137.43191391 3148.08075672</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.39497459" y3="-4.84808863" z3="1.53998277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="1.35034892" y3="-3.35436442" z3="0.26302581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="2.10759093" y3="-4.02977693" z3="-0.17385752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="1.85623519" y3="-2.38144018" z3="0.39212035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.20154757" y3="-3.23092978" z3="-0.74442627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.22393008" y3="-4.23745259" z3="-0.90990051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.59598388" y3="-2.90354987" z3="-1.7232281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.95844262" y3="-2.29917417" z3="-0.34465335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.29274984" y3="-2.52651819" z3="0.68137309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.80738906" y3="-2.48806323" z3="-1.02076585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.65473318" y3="-0.8269063" z3="-0.46000386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.25608937" y3="1.32294363" z3="0.85295989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.39520194" y3="1.91809721" z3="-0.06389418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.6015018" y3="1.76792528" z3="1.38537779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.48241546" y3="1.44944731" z3="1.7720259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58408932" y3="2.51339377" z3="2.05835896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.28050491" y3="0.89786531" z3="2.70925262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.81154877" y3="0.96475663" z3="1.1899631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.58538991" y3="1.04845891" z3="1.97638029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.74589111" y3="-0.11527822" z3="0.95363864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.28138755" y3="1.72275488" z3="-0.05163875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.53134792" y3="1.62126098" z3="-0.85408739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-3.34814238" y3="2.80137829" z3="0.18680254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-4.62663954" y3="1.22509634" z3="-0.57276833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-5.41672854" y3="1.3197475" z3="0.19408655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-4.94907397" y3="1.79394136" z3="-1.46157821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.56451842" y3="0.16083108" z3="-0.86243543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.99581018" y3="-0.26590593" z3="-1.57507664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.14874728" y3="0.40729866" z3="-1.84827057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.07370778" y3="-0.11233859" z3="0.4987299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.41003669" y3="-0.71638854" z3="1.35244713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="4.03160304" y3="2.8954911" z3="0.67838378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="3.81871731" y3="2.73700536" z3="1.75119936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.15240882" y3="3.98037841" z3="0.51816115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="5.00154597" y3="2.41456314" z3="0.45715548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.91738675" y3="2.33017778" z3="-0.19792938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.96860878" y3="2.84361481" z3="0.02461077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.1238084" y3="2.54023837" z3="-1.26070939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.7518983" y3="0.82207951" z3="-0.02033919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="2.61529832" y3="0.56028378" z3="1.04378472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="3.69075427" y3="0.31934799" z3="-0.32530912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="1.65138663" y3="0.2013397" z3="-0.87347523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="1.08926336" y3="0.89568342" z3="-1.77728701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="1.82740685" y3="-0.87289602" z3="-1.08712532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" 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 a47" order="S"/>
                        <bond atomRefs2="a45 a46" 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:.9362,-3.8893,1.6324;.2782,-3.1847,2.1707;1.8193,-4.0624,2.2704;.395,-4.8481,1.54;1.3503,-3.3544,.263;2.1076,-4.0298,-.1739;1.8562,-2.3814,.3921;.2015,-3.2309,-.7444;-.2239,-4.2375,-.9099;.596,-2.9035,-1.7232;-.9584,-2.2992,-.3447;-1.2927,-2.5265,.6814;-1.8074,-2.4881,-1.0208;-.6547,-.8269,-.46;-.2561,1.3229,.853;-.3952,1.9181,-.0639;.6015,1.7679,1.3854;-1.4824,1.4494,1.772;-1.5841,2.5134,2.0584;-1.2805,.8979,2.7093;-2.8115,.9648,1.19;-3.5854,1.0485,1.9764;-2.7459,-.1153,.9536;-3.2814,1.7228,-.0516;-2.5313,1.6213,-.8541;-3.3481,2.8014,.1868;-4.6266,1.2251,-.5728;-5.4167,1.3197,.1941;-4.9491,1.7939,-1.4616;-4.5645,.1608,-.8624;-.9958,-.2659,-1.5751;-.1487,.4073,-1.8483;.0737,-.1123,.4987;.41,-.7164,1.3524;4.0316,2.8955,.6784;3.8187,2.737,1.7512;4.1524,3.9804,.5182;5.0015,2.4146,.4572;2.9174,2.3302,-.1979;1.9686,2.8436,.0246;3.1238,2.5402,-1.2607;2.7519,.8221,-.0203;2.6153,.5603,1.0438;3.6908,.3193,-.3253;1.6514,.2013,-.8735;1.0893,.8957,-1.7773;1.8274,-.8729,-1.0871;</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">-739.262162153682</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430117913967</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832044239715</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">0.447862628970</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451639367247</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810522786435</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">0.000053615308</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">0.000117419634</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380521147856</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881641005826</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">-739.262162153682</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430117913967</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832044239715</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">0.447862628970</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451639367247</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810522786435</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">0.000053615308</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">0.000117419634</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380521147856</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881641005826</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-4.20587668" y3="-2.05980988" z3="2.87253994">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-3.17100525" y3="-1.71033332" z3="3.03416059">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-4.65500989" y3="-1.40487058" z3="2.10682033">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.15244715" y3="-3.08040257" z3="2.45263911">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-5.02704363" y3="-2.03441997" z3="4.16014391">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-6.08082791" y3="-2.26343989" z3="3.92024155">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-5.02932063" y3="-1.0083781" z3="4.56806644">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.56581974" y3="-3.03374122" z3="5.22718182">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.65727751" y3="-4.05307947" z3="4.8099455">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-5.25027746" y3="-2.99805092" z3="6.0938158">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.12033961" y3="-2.87037427" z3="5.73458952">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-2.4258166" y3="-2.78141572" z3="4.88259126">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-2.84284953" y3="-3.77607421" z3="6.2969276">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.90900423" y3="-1.7139147" z3="6.6785474">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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