<?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="-6.47225852" y3="-2.94092658" z3="2.98018995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.23856156" y3="-3.73205558" z3="2.24734077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.38482268" y3="-2.42163098" z3="2.63515214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.71015062" y3="-3.43348212" z3="3.93984401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.30571489" y3="-1.9702473" z3="3.13803484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.06256192" y3="-1.52120178" z3="2.15598162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.40610344" y3="-2.51482197" z3="3.46786676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.6003708" y3="-0.84720121" z3="4.13388787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.88161145" y3="-1.28581907" z3="5.10973806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.4828145" y3="-0.28088309" z3="3.78328608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44295666" y3="0.1393537" z3="4.33656906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.81728955" y3="1.1198474" z3="4.67745513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.94526001" y3="0.33351633" z3="3.36586719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38027428" y3="-0.32108185" z3="5.30697866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.39136061" y3="0.49327843" z3="6.76796763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.34995786" y3="1.06885268" z3="7.71107316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.76321039" y3="1.07199306" z3="6.06088814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.73074828" y3="-0.86795704" z3="6.99328698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.71015853" y3="-1.43369991" z3="6.04653424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.33512876" y3="-1.46354431" z3="7.69699334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69104178" y3="-0.72523564" z3="7.53377349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6684722" y3="-0.15773847" z3="8.48519077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.29673181" y3="-0.11885763" z3="6.83170347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38437144" y3="-2.06703974" z3="7.76721365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40590837" y3="-2.63288701" z3="6.81720761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77636112" y3="-2.67028252" z3="8.4667892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.8036108" y3="-1.92703249" z3="8.31116723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.80851202" y3="-1.39389893" z3="9.27888431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27456275" y3="-2.91260374" z3="8.46853966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.44301325" y3="-1.35644192" z3="7.61378468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15066419" y3="-1.59618172" z3="5.37958793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.30869319" y3="-1.83829624" z3="6.45053046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80781343" y3="0.56108092" z3="6.22124616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17089936" y3="1.59220599" z3="6.12505391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26596089" y3="2.41834213" z3="8.39735989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42411739" y3="2.17458047" z3="7.33229067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.39010269" y3="3.50921573" z3="8.50493477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.07081321" y3="1.93004646" z3="8.97573628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.88587122" y3="1.9794223" z3="8.88565041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10904695" y3="2.44117061" z3="8.25181617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.7185357" y3="2.38074362" z3="9.90074753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.67832464" y3="0.46537335" z3="8.94922945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.33189836" y3="0.04656248" z3="9.74074342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.64894184" y3="0.21539009" z3="9.25532339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.03448705" y3="-0.35590359" z3="7.7273964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.69728857" y3="-1.5797566" z3="7.70353445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.00529557" y3="-0.07492947" z3="7.26498087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 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:-6.4723,-2.9409,2.9802;-6.2386,-3.7321,2.2473;-7.3848,-2.4216,2.6352;-6.7102,-3.4335,3.9398;-5.3057,-1.9702,3.138;-5.0626,-1.5212,2.156;-4.4061,-2.5148,3.4679;-5.6004,-.8472,4.1339;-5.8816,-1.2858,5.1097;-6.4828,-.2809,3.7833;-4.443,.1394,4.3366;-4.8173,1.1198,4.6775;-3.9453,.3335,3.3659;-3.3803,-.3211,5.307;-1.3914,.4933,6.768;-1.35,1.0689,7.7111;-.7632,1.072,6.0609;-.7307,-.868,6.9933;-.7102,-1.4337,6.0465;-1.3351,-1.4635,7.697;.691,-.7252,7.5338;.6685,-.1577,8.4852;1.2967,-.1189,6.8317;1.3844,-2.067,7.7672;1.4059,-2.6329,6.8172;.7764,-2.6703,8.4668;2.8036,-1.927,8.3112;2.8085,-1.3939,9.2789;3.2746,-2.9126,8.4685;3.443,-1.3564,7.6138;-3.1507,-1.5962,5.3796;-3.3087,-1.8383,6.4505;-2.8078,.5611,6.2212;-3.1709,1.5922,6.1251;-5.266,2.4183,8.3974;-5.4241,2.1746,7.3323;-5.3901,3.5092,8.5049;-6.0708,1.93,8.9757;-3.8859,1.9794,8.8857;-3.109,2.4412,8.2518;-3.7185,2.3807,9.9007;-3.6783,.4654,8.9492;-4.3319,.0466,9.7407;-2.6489,.2154,9.2553;-4.0345,-.3559,7.7274;-3.6973,-1.5798,7.7035;-5.0053,-.0749,7.265;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260252563951</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000590230234 0.000076028190 0.028189019977 0.008418629632</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125308706 -0.000182248 0.000089355 0.000177550 0.000239654 0.000359206 0.000557473 0.000753778 0.001127096 0.001229991 0.001566645 0.001763530 0.002045661 0.002946657 0.003052101 0.004157805 0.004432497 0.005572318 0.006630319 0.007683771 0.009039553 0.010316160 0.013003148 0.014598607 0.017049035 0.020855471 0.021001824 0.022082823 0.026955741 0.027986948 0.029144525 0.030861101 0.032020377 0.037628612 0.038372508 0.039553193 0.039903300 0.043512043 0.045772709 0.049623275 0.051145016 0.051473373 0.051576055 0.052669328 0.053529661 0.054798711 0.057370560 0.060291375 0.062270624 0.064343421 0.066374381 0.070447278 0.071680264 0.075989286 0.076611794 0.076794892 0.077744974 0.080521339 0.081682442 0.084214869 0.088848429 0.094606060 0.095683057 0.104581592 0.106709865 0.110819832 0.112155705 0.112790803 0.115352333 0.116567158 0.119211518 0.130238065 0.133700494 0.137106228 0.140458434 0.144712566 0.149372985 0.152190877 0.161265782 0.163221133 0.164211249 0.169422669 0.180204824 0.184730454 0.198548676 0.202937163 0.210436541 0.218237200 0.223672475 0.239331663 0.260643986 0.268348068 0.278423765 0.294539155 0.341192384 0.369857821 0.398555479 0.416831934 0.490669204 0.528209370 0.543798804 0.573742496 0.591400927 0.629673540 0.638942524 0.706910839 0.756477333 0.757783942 0.767219231 0.769876189 0.770938926 0.780358941 0.782128827 0.793854291 0.797828744 0.799254890 0.805166250 0.817638900 0.826003873 0.836744398 0.844754169 0.852477825 0.856380494 0.864818227 0.882324817 0.897081671 0.901761249 0.910542370 0.911219690 0.918629892 0.928429548 0.935085713 1.042952061 1.119423344 1.307652068</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="-6.48205482" y3="-2.93654599" z3="3.00146309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.25577877" y3="-3.72986601" z3="2.26860353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.39728627" y3="-2.41731283" z3="2.66334116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.71166598" y3="-3.42630185" z3="3.96463347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.31308675" y3="-1.9666097" z3="3.14603258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07806568" y3="-1.52072986" z3="2.16051989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.41108997" y3="-2.51100069" z3="3.46964912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.59756019" y3="-0.84022239" z3="4.14108748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.87225967" y3="-1.27586118" z3="5.12018084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.48154803" y3="-0.27292198" z3="3.79606204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43586438" y3="0.14413061" z3="4.33223777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.80534751" y3="1.1276159" z3="4.6696952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.94253653" y3="0.33075249" z3="3.35787141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37081641" y3="-0.31593763" z3="5.300186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.38663872" y3="0.49666173" z3="6.76920181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35037175" y3="1.06681147" z3="7.71577673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.75681181" y3="1.08085173" z3="6.06834286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.72442446" y3="-0.86470633" z3="6.98912477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6981635" y3="-1.42427413" z3="6.038815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.33120891" y3="-1.46586701" z3="7.68600784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69438894" y3="-0.72366263" z3="7.53787342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66621698" y3="-0.16282305" z3="8.49314977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.30308884" y3="-0.11177438" z3="6.84314364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38772351" y3="-2.06651202" z3="7.76557299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.41477119" y3="-2.62561762" z3="6.81164966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7763904" y3="-2.6752255" z3="8.45758616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80394582" y3="-1.92947554" z3="8.31817195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.80334716" y3="-1.40327714" z3="9.28976224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27456968" y3="-2.91593399" z3="8.47103899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.44681647" y3="-1.35356378" z3="7.62829219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13816263" y3="-1.59095829" z3="5.36866156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.29945162" y3="-1.83712039" z3="6.43877769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80084591" y3="0.56456383" z3="6.21737786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16497024" y3="1.59549568" z3="6.123379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27176268" y3="2.40974164" z3="8.38494682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42349234" y3="2.16723466" z3="7.31862918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.39801638" y3="3.5002943" z3="8.49324151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.07931829" y3="1.91958454" z3="8.95799797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.89384702" y3="1.97211902" z3="8.88064815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.11398415" y3="2.43586476" z3="8.25201534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.73299261" y3="2.3721507" z3="9.89730674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68431228" y3="0.45826157" z3="8.94291621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34136038" y3="0.03712212" z3="9.73030908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.65610806" y3="0.20914429" z3="9.253696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.03310059" y3="-0.36073687" z3="7.71772057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.69233567" y3="-1.58350659" z3="7.69107757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.00210206" y3="-0.08071837" z3="7.25157702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 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:-6.4821,-2.9365,3.0015;-6.2558,-3.7299,2.2686;-7.3973,-2.4173,2.6633;-6.7117,-3.4263,3.9646;-5.3131,-1.9666,3.146;-5.0781,-1.5207,2.1605;-4.4111,-2.511,3.4696;-5.5976,-.8402,4.1411;-5.8723,-1.2759,5.1202;-6.4815,-.2729,3.7961;-4.4359,.1441,4.3322;-4.8053,1.1276,4.6697;-3.9425,.3308,3.3579;-3.3708,-.3159,5.3002;-1.3866,.4967,6.7692;-1.3504,1.0668,7.7158;-.7568,1.0809,6.0683;-.7244,-.8647,6.9891;-.6982,-1.4243,6.0388;-1.3312,-1.4659,7.686;.6944,-.7237,7.5379;.6662,-.1628,8.4931;1.3031,-.1118,6.8431;1.3877,-2.0665,7.7656;1.4148,-2.6256,6.8116;.7764,-2.6752,8.4576;2.8039,-1.9295,8.3182;2.8033,-1.4033,9.2898;3.2746,-2.9159,8.471;3.4468,-1.3536,7.6283;-3.1382,-1.591,5.3687;-3.2995,-1.8371,6.4388;-2.8008,.5646,6.2174;-3.165,1.5955,6.1234;-5.2718,2.4097,8.3849;-5.4235,2.1672,7.3186;-5.398,3.5003,8.4932;-6.0793,1.9196,8.958;-3.8938,1.9721,8.8806;-3.114,2.4359,8.252;-3.733,2.3722,9.8973;-3.6843,.4583,8.9429;-4.3414,.0371,9.7303;-2.6561,.2091,9.2537;-4.0331,-.3607,7.7177;-3.6923,-1.5835,7.6911;-5.0021,-.0807,7.2516;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260259253221</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000418790288 0.000065993918 0.024784773499 0.008411619542</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125272718 0.000034756 0.000094884 0.000189050 0.000256752 0.000362451 0.000561935 0.000755238 0.001127332 0.001236468 0.001570659 0.001763825 0.002047250 0.002946656 0.003052129 0.004157836 0.004432715 0.005572795 0.006630322 0.007684738 0.009042809 0.010316420 0.013003147 0.014606988 0.017050386 0.020855564 0.021001833 0.022083165 0.026956185 0.027988525 0.029144628 0.030861098 0.032021790 0.037628643 0.038372490 0.039553522 0.039903379 0.043512050 0.045772707 0.049623293 0.051145173 0.051474159 0.051576020 0.052669621 0.053532128 0.054800417 0.057371502 0.060291830 0.062270519 0.064345042 0.066374310 0.070447981 0.071680941 0.075989577 0.076612093 0.076794910 0.077745979 0.080521938 0.081683251 0.084214945 0.088848794 0.094606128 0.095683004 0.104583209 0.106709915 0.110820655 0.112155687 0.112790802 0.115352687 0.116567230 0.119211812 0.130238089 0.133701830 0.137106265 0.140458431 0.144712587 0.149373606 0.152190904 0.161266432 0.163222083 0.164211801 0.169424229 0.180205242 0.184730460 0.198548614 0.202943006 0.210436511 0.218247075 0.223673650 0.239361131 0.260646183 0.268348458 0.278425769 0.294545667 0.341198240 0.369868098 0.398558710 0.416833517 0.490669521 0.528209416 0.543801165 0.573742614 0.591400985 0.629674211 0.638943278 0.706913676 0.756477389 0.757783913 0.767219577 0.769876219 0.770939484 0.780358984 0.782129371 0.793854414 0.797829681 0.799254879 0.805166252 0.817638923 0.826003870 0.836744496 0.844756217 0.852477811 0.856380636 0.864822536 0.882331252 0.897081662 0.901761204 0.910544494 0.911219976 0.918633855 0.928429578 0.935085704 1.042952606 1.119442311 1.307686990</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="-6.49668119" y3="-2.93001859" z3="3.02175568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.27944721" y3="-3.72925854" z3="2.29251242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.41113245" y3="-2.40789401" z3="2.68619403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.72292146" y3="-3.41240133" z3="3.98941824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.32150417" y3="-1.9655832" z3="3.15292699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0897649" y3="-1.52748741" z3="2.16319303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.42064505" y3="-2.51269742" z3="3.47480485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.59406404" y3="-0.83110379" z3="4.14219163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.86763518" y3="-1.2590583" z3="5.12496542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.47574158" y3="-0.26009434" z3="3.79763936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42503085" y3="0.14704041" z3="4.32272902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.78693505" y3="1.13597294" z3="4.65244001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.93199221" y3="0.32126811" z3="3.34588073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36179453" y3="-0.31317962" z3="5.29227508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.38372283" y3="0.49774645" z3="6.77023087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35121555" y3="1.06462346" z3="7.71883037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.75287916" y3="1.08535" z3="6.0732158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71990846" y3="-0.86324458" z3="6.98743521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.68910312" y3="-1.41913968" z3="6.03518264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32822619" y3="-1.46807333" z3="7.67969816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69654868" y3="-0.721679" z3="7.54198526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66360334" y3="-0.16516178" z3="8.49957251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.30646055" y3="-0.10543392" z3="6.85227983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39200883" y3="-2.06397511" z3="7.7662472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.4246388" y3="-2.61837759" z3="6.80979174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77903005" y3="-2.67740402" z3="8.45254664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80540067" y3="-1.926347" z3="8.3258135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.79914541" y3="-1.40504917" z3="9.29999264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27772983" y3="-2.91240823" z3="8.47582043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.4499646" y3="-1.34546537" z3="7.64175631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.12688213" y3="-1.58783412" z3="5.35761045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.29182067" y3="-1.83736916" z3="6.42656441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79650137" y3="0.56532372" z3="6.21450505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16198597" y3="1.59596252" z3="6.12300329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27604655" y3="2.40059447" z3="8.37844871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42243669" y3="2.16228667" z3="7.31043264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.40489423" y3="3.49044625" z3="8.49079055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.08526167" y3="1.90642212" z3="8.94572069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.89956198" y3="1.96353721" z3="8.87854138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.11777125" y3="2.43131323" z3="8.25527364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.74396143" y3="2.35986181" z3="9.89748152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68760711" y3="0.44980354" z3="8.93585445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34661975" y3="0.0246188" z3="9.71944043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.66005006" y3="0.20131839" z3="9.24923247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.03125317" y3="-0.3654305" z3="7.70654183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.68953185" y3="-1.58799472" z3="7.67760169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.9994837" y3="-0.08498899" z3="7.23898304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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 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:-6.4967,-2.93,3.0218;-6.2794,-3.7293,2.2925;-7.4111,-2.4079,2.6862;-6.7229,-3.4124,3.9894;-5.3215,-1.9656,3.1529;-5.0898,-1.5275,2.1632;-4.4206,-2.5127,3.4748;-5.5941,-.8311,4.1422;-5.8676,-1.2591,5.125;-6.4757,-.2601,3.7976;-4.425,.147,4.3227;-4.7869,1.136,4.6524;-3.932,.3213,3.3459;-3.3618,-.3132,5.2923;-1.3837,.4977,6.7702;-1.3512,1.0646,7.7188;-.7529,1.0854,6.0732;-.7199,-.8632,6.9874;-.6891,-1.4191,6.0352;-1.3282,-1.4681,7.6797;.6965,-.7217,7.542;.6636,-.1652,8.4996;1.3065,-.1054,6.8523;1.392,-2.064,7.7662;1.4246,-2.6184,6.8098;.779,-2.6774,8.4525;2.8054,-1.9263,8.3258;2.7991,-1.405,9.3;3.2777,-2.9124,8.4758;3.45,-1.3455,7.6418;-3.1269,-1.5878,5.3576;-3.2918,-1.8374,6.4266;-2.7965,.5653,6.2145;-3.162,1.596,6.123;-5.276,2.4006,8.3784;-5.4224,2.1623,7.3104;-5.4049,3.4904,8.4908;-6.0853,1.9064,8.9457;-3.8996,1.9635,8.8785;-3.1178,2.4313,8.2553;-3.744,2.3599,9.8975;-3.6876,.4498,8.9359;-4.3466,.0246,9.7194;-2.6601,.2013,9.2492;-4.0313,-.3654,7.7065;-3.6895,-1.588,7.6776;-4.9995,-.085,7.239;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260264249611</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000152078086 0.000037182879 0.023931363887 0.008422091771</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002959006203 0.001972670802</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125271501 0.000050176 0.000098915 0.000188446 0.000256760 0.000362497 0.000561961 0.000755336 0.001127622 0.001236144 0.001570827 0.001763791 0.002047236 0.002946667 0.003052122 0.004157817 0.004432654 0.005572676 0.006630359 0.007685010 0.009042578 0.010316391 0.013002960 0.014607319 0.017049858 0.020855595 0.021001822 0.022083476 0.026956225 0.027988732 0.029144681 0.030861092 0.032022192 0.037628624 0.038372352 0.039553479 0.039903402 0.043512058 0.045772664 0.049623297 0.051145279 0.051474036 0.051576004 0.052669595 0.053531684 0.054800689 0.057371761 0.060291814 0.062270299 0.064344968 0.066374310 0.070447927 0.071680919 0.075989582 0.076612115 0.076794828 0.077745908 0.080521827 0.081683062 0.084214916 0.088848731 0.094606142 0.095683055 0.104583117 0.106709874 0.110820663 0.112155663 0.112791037 0.115352662 0.116567236 0.119211818 0.130238150 0.133701840 0.137106252 0.140458394 0.144712599 0.149373725 0.152190806 0.161266604 0.163222224 0.164211797 0.169424415 0.180205225 0.184730617 0.198548729 0.202943066 0.210435959 0.218247000 0.223673725 0.239357988 0.260646079 0.268348749 0.278425703 0.294547192 0.341198223 0.369868100 0.398558659 0.416833488 0.490669475 0.528209404 0.543801285 0.573742639 0.591400973 0.629674521 0.638944054 0.706915497 0.756477778 0.757784158 0.767219543 0.769876259 0.770939494 0.780359195 0.782129397 0.793854946 0.797829783 0.799254919 0.805166431 0.817638897 0.826003860 0.836744493 0.844756176 0.852478142 0.856380619 0.864822529 0.882331219 0.897081657 0.901762932 0.910545019 0.911220032 0.918633886 0.928431931 0.935085702 1.042953369 1.119442336 1.307686869</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="-6.51149165" y3="-2.92366228" z3="3.04144611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.3028719" y3="-3.72829193" z3="2.31563891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.42535471" y3="-2.39877371" z3="2.70847743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.73420867" y3="-3.39919549" z3="4.0133496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33060458" y3="-1.96454756" z3="3.15969368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10254291" y3="-1.53348767" z3="2.16599902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43052996" y3="-2.5142354" z3="3.47948931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.59171042" y3="-0.82295453" z3="4.14377858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.86293096" y3="-1.24414391" z3="5.13021153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.4720463" y3="-0.24895901" z3="3.80053946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4162455" y3="0.1499066" z3="4.31321763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.77144" y3="1.14326499" z3="4.63645786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92518124" y3="0.31325341" z3="3.33352113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35303152" y3="-0.31008193" z3="5.28285622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.38027592" y3="0.49949448" z3="6.76863806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3512087" y3="1.06422404" z3="7.71858679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.74823179" y3="1.08955507" z3="6.0748186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71530907" y3="-0.86113414" z3="6.98462428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67908394" y3="-1.4138476" z3="6.03068586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32594306" y3="-1.46926474" z3="7.67197308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6981982" y3="-0.71902172" z3="7.54665798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65932805" y3="-0.16699867" z3="8.50667119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.31016132" y3="-0.09823562" z3="6.86279491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39552794" y3="-2.06080696" z3="7.76817467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43503701" y3="-2.61025207" z3="6.80907954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78000322" y3="-2.67919395" z3="8.44778262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80533787" y3="-1.9226716" z3="8.33673628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.79210023" y3="-1.40670459" z3="9.31372659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27926413" y3="-2.90836345" z3="8.48415187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.45244418" y3="-1.33643837" z3="7.65960851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11512969" y3="-1.58434199" z3="5.34474227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.28429965" y3="-1.83756783" z3="6.41274634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79158102" y3="0.56664615" z3="6.20919136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15860501" y3="1.59693927" z3="6.12029209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27860727" y3="2.39110681" z3="8.37386839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42138445" y3="2.15716424" z3="7.30442506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.40944104" y3="3.48028207" z3="8.49044591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.08879061" y3="1.89332042" z3="8.93653727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.9030174" y3="1.95396245" z3="8.87632093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12006527" y3="2.42559113" z3="8.25747307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.7511094" y3="2.346281" z3="9.89734697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68901559" y3="0.44028706" z3="8.92806885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34926982" y3="0.01109668" z3="9.70841364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.6618899" y3="0.19188853" z3="9.24286885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.02912186" y3="-0.37036803" z3="7.69479801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.68690331" y3="-1.59283577" z3="7.66215695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.99641206" y3="-0.0885466" z3="7.22626859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-6.5115,-2.9237,3.0414;-6.3029,-3.7283,2.3156;-7.4254,-2.3988,2.7085;-6.7342,-3.3992,4.0133;-5.3306,-1.9645,3.1597;-5.1025,-1.5335,2.166;-4.4305,-2.5142,3.4795;-5.5917,-.823,4.1438;-5.8629,-1.2441,5.1302;-6.472,-.249,3.8005;-4.4162,.1499,4.3132;-4.7714,1.1433,4.6365;-3.9252,.3133,3.3335;-3.353,-.3101,5.2829;-1.3803,.4995,6.7686;-1.3512,1.0642,7.7186;-.7482,1.0896,6.0748;-.7153,-.8611,6.9846;-.6791,-1.4138,6.0307;-1.3259,-1.4693,7.672;.6982,-.719,7.5467;.6593,-.167,8.5067;1.3102,-.0982,6.8628;1.3955,-2.0608,7.7682;1.435,-2.6103,6.8091;.78,-2.6792,8.4478;2.8053,-1.9227,8.3367;2.7921,-1.4067,9.3137;3.2793,-2.9084,8.4842;3.4524,-1.3364,7.6596;-3.1151,-1.5843,5.3447;-3.2843,-1.8376,6.4127;-2.7916,.5666,6.2092;-3.1586,1.5969,6.1203;-5.2786,2.3911,8.3739;-5.4214,2.1572,7.3044;-5.4094,3.4803,8.4904;-6.0888,1.8933,8.9365;-3.903,1.954,8.8763;-3.1201,2.4256,8.2575;-3.7511,2.3463,9.8973;-3.689,.4403,8.9281;-4.3493,.0111,9.7084;-2.6619,.1919,9.2429;-4.0291,-.3704,7.6948;-3.6869,-1.5928,7.6622;-4.9964,-.0885,7.2263;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260266955471</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000166227069 0.000038785471 0.014428251634 0.004971248118</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002707140311 0.001804760207</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125271255 0.000066199 0.000100790 0.000190822 0.000257971 0.000362839 0.000561966 0.000755298 0.001127847 0.001236457 0.001570887 0.001763814 0.002047321 0.002946653 0.003052123 0.004157809 0.004432855 0.005572638 0.006630401 0.007684863 0.009042524 0.010316326 0.013002719 0.014607220 0.017049378 0.020855549 0.021001781 0.022083318 0.026956230 0.027988684 0.029144639 0.030861081 0.032022162 0.037628606 0.038372231 0.039553464 0.039903400 0.043512058 0.045772622 0.049623311 0.051145200 0.051473316 0.051575942 0.052669547 0.053531382 0.054800328 0.057371742 0.060291033 0.062269862 0.064345031 0.066374330 0.070447891 0.071681018 0.075989380 0.076612064 0.076794699 0.077745899 0.080521727 0.081682822 0.084214896 0.088848673 0.094606117 0.095682984 0.104583069 0.106709824 0.110820661 0.112155640 0.112790934 0.115352649 0.116567219 0.119211791 0.130238154 0.133701803 0.137106248 0.140458350 0.144712592 0.149373703 0.152190577 0.161266532 0.163222272 0.164211788 0.169424302 0.180205162 0.184730651 0.198549148 0.202942982 0.210435172 0.218248757 0.223673803 0.239356376 0.260647108 0.268349372 0.278425117 0.294547199 0.341198310 0.369868956 0.398558641 0.416833385 0.490669493 0.528209381 0.543801920 0.573742621 0.591400968 0.629674554 0.638943979 0.706915699 0.756477748 0.757784211 0.767219763 0.769876278 0.770939484 0.780359557 0.782129361 0.793855037 0.797829764 0.799254898 0.805166636 0.817638942 0.826003864 0.836744512 0.844756121 0.852478809 0.856380585 0.864822486 0.882331402 0.897081720 0.901762812 0.910546106 0.911220093 0.918634055 0.928432352 0.935085727 1.042953845 1.119442338 1.307686584</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="-6.52104946" y3="-2.91894668" z3="3.05165839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.31730015" y3="-3.72779934" z3="2.32921178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.43315121" y3="-2.39152305" z3="2.71796949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.74411753" y3="-3.38908011" z3="4.02606066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33583015" y3="-1.96450896" z3="3.16345847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10760921" y3="-1.53888901" z3="2.16752432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43758863" y3="-2.51657046" z3="3.48419162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.59053335" y3="-0.81747158" z3="4.14280531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.86243175" y3="-1.23340195" z3="5.13121744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.46883382" y3="-0.24117082" z3="3.79833862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41085133" y3="0.15137811" z3="4.30662519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.76173158" y3="1.14761709" z3="4.62550656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92011699" y3="0.30777572" z3="3.32569806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3486072" y3="-0.30874936" z3="5.27708701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37870626" y3="0.50018495" z3="6.76689519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.74618531" y3="1.09076833" z3="6.07397845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7131868" y3="-0.8600837" z3="6.98348656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67470317" y3="-1.41228523" z3="6.02939842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32469294" y3="-1.46902352" z3="7.66923635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69898587" y3="-0.71709944" z3="7.54846738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65758667" y3="-0.16533475" z3="8.50839445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.31182474" y3="-0.09572138" z3="6.86612412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39705003" y3="-2.05824011" z3="7.77131815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43950464" y3="-2.607321" z3="6.81229871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78049828" y3="-2.6773166" z3="8.44913237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80521204" y3="-1.91899517" z3="8.34345368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78895576" y3="-1.40336715" z3="9.3204124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27978266" y3="-2.90419633" z3="8.49182842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.45337875" y3="-1.33201709" z3="7.66823716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10926478" y3="-1.58282358" z3="5.33705145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.28002417" y3="-1.83814298" z3="6.40423304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78948296" y3="0.56679448" z3="6.20598067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15739974" y3="1.59688305" z3="6.1185473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27968696" y3="2.38445952" z3="8.37337079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.4213397" y3="2.15331381" z3="7.30318584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.41199323" y3="3.47313549" z3="8.49287541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.08967646" y3="1.88409757" z3="8.93400449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.90393573" y3="1.94761683" z3="8.87567683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12111941" y3="2.42163183" z3="8.25852179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.7531477" y3="2.3375988" z3="9.89774203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68832766" y3="0.43405882" z3="8.92386263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34846005" y3="0.00229107" z3="9.7028563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.66109007" y3="0.18591809" z3="9.23848512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.02738241" y3="-0.37376075" z3="7.68846181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.68512561" y3="-1.59618417" z3="7.65331812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.9944288" y3="-0.09088695" z3="7.22018217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-6.521,-2.9189,3.0517;-6.3173,-3.7278,2.3292;-7.4332,-2.3915,2.718;-6.7441,-3.3891,4.0261;-5.3358,-1.9645,3.1635;-5.1076,-1.5389,2.1675;-4.4376,-2.5166,3.4842;-5.5905,-.8175,4.1428;-5.8624,-1.2334,5.1312;-6.4688,-.2412,3.7983;-4.4109,.1514,4.3066;-4.7617,1.1476,4.6255;-3.9201,.3078,3.3257;-3.3486,-.3087,5.2771;-1.3787,.5002,6.7669;-1.3512,1.0647,7.717;-.7462,1.0908,6.074;-.7132,-.8601,6.9835;-.6747,-1.4123,6.0294;-1.3247,-1.469,7.6692;.699,-.7171,7.5485;.6576,-.1653,8.5084;1.3118,-.0957,6.8661;1.3971,-2.0582,7.7713;1.4395,-2.6073,6.8123;.7805,-2.6773,8.4491;2.8052,-1.919,8.3435;2.789,-1.4034,9.3204;3.2798,-2.9042,8.4918;3.4534,-1.332,7.6682;-3.1093,-1.5828,5.3371;-3.28,-1.8381,6.4042;-2.7895,.5668,6.206;-3.1574,1.5969,6.1185;-5.2797,2.3845,8.3734;-5.4213,2.1533,7.3032;-5.412,3.4731,8.4929;-6.0897,1.8841,8.934;-3.9039,1.9476,8.8757;-3.1211,2.4216,8.2585;-3.7531,2.3376,9.8977;-3.6883,.4341,8.9239;-4.3485,.0023,9.7029;-2.6611,.1859,9.2385;-4.0274,-.3738,7.6885;-3.6851,-1.5962,7.6533;-4.9944,-.0909,7.2202;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260267471332</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000111947993 0.000025408092 0.007517230063 0.001859247736</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004019723692 0.002679815794</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125271188 0.000053258 0.000099106 0.000212649 0.000257384 0.000363511 0.000561991 0.000756142 0.001128028 0.001236418 0.001570847 0.001763967 0.002047098 0.002946717 0.003052124 0.004157800 0.004432578 0.005572597 0.006630389 0.007684784 0.009042438 0.010316296 0.013002510 0.014607204 0.017048927 0.020855501 0.021001760 0.022082892 0.026956239 0.027988763 0.029144615 0.030861078 0.032022165 0.037628596 0.038372154 0.039553543 0.039903384 0.043512058 0.045772617 0.049623351 0.051145058 0.051472239 0.051575889 0.052669452 0.053530978 0.054800157 0.057371669 0.060290579 0.062269542 0.064345300 0.066374358 0.070447860 0.071680822 0.075989363 0.076612105 0.076794758 0.077745704 0.080521834 0.081682761 0.084214766 0.088848739 0.094606105 0.095682956 0.104583014 0.106709788 0.110820657 0.112155680 0.112790687 0.115352655 0.116567215 0.119211765 0.130238192 0.133701785 0.137106242 0.140458318 0.144712592 0.149373704 0.152190396 0.161265956 0.163222161 0.164211762 0.169423363 0.180205135 0.184730659 0.198549283 0.202942769 0.210436313 0.218247608 0.223673722 0.239361066 0.260645745 0.268349435 0.278425686 0.294547271 0.341198319 0.369868951 0.398558615 0.416833461 0.490669585 0.528209371 0.543801904 0.573742630 0.591401107 0.629674581 0.638943940 0.706915686 0.756477937 0.757784233 0.767219725 0.769876286 0.770939478 0.780359566 0.782129333 0.793855080 0.797829952 0.799254933 0.805166867 0.817639035 0.826003852 0.836744522 0.844756131 0.852478834 0.856380609 0.864822567 0.882331646 0.897081766 0.901763330 0.910546950 0.911220157 0.918634446 0.928432788 0.935085715 1.042953870 1.119442351 1.307686453</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="-6.52238407" y3="-2.91901233" z3="3.05452293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.31955646" y3="-3.72835305" z3="2.33249807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.4347596" y3="-2.3916915" z3="2.7213456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.74446001" y3="-3.38836375" z3="4.02951397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33689386" y3="-1.96480505" z3="3.16441116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10961753" y3="-1.54002211" z3="2.16791809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43841773" y3="-2.51675817" z3="3.4847367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.59041364" y3="-0.81708115" z3="4.14308104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.86175766" y3="-1.23223362" z3="5.13194668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.46875135" y3="-0.24069633" z3="3.79880931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41022001" y3="0.15132563" z3="4.30547825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.76048873" y3="1.14794167" z3="4.6235306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.9198866" y3="0.30647321" z3="3.32424982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34785559" y3="-0.30849821" z3="5.27596178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37853048" y3="0.50055581" z3="6.76640569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35145719" y3="1.06428756" z3="7.71701934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.74598965" y3="1.09201118" z3="6.07419578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71263733" y3="-0.85971398" z3="6.9819795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67231726" y3="-1.41042638" z3="6.02699913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32491006" y3="-1.47009979" z3="7.66588315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69849402" y3="-0.71675586" z3="7.54971867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65473755" y3="-0.16830222" z3="8.5116368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.31179133" y3="-0.09211852" z3="6.87048503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39782534" y3="-2.05789894" z3="7.76904186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.44405837" y3="-2.60291315" z3="6.80760981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78001272" y3="-2.68094358" z3="8.44245175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80407685" y3="-1.91878609" z3="8.34620335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78390321" y3="-1.40795372" z3="9.32590156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27988185" y3="-2.90398795" z3="8.49112246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.45338934" y3="-1.32712892" z3="7.67575439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10810788" y3="-1.58249052" z3="5.33580129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.27949797" y3="-1.83800971" z3="6.4029064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78914881" y3="0.56704605" z3="6.20509453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15729396" y3="1.59705682" z3="6.11780577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27902864" y3="2.38428913" z3="8.37307796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42088357" y3="2.15335425" z3="7.30289136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.41099269" y3="3.47296393" z3="8.49273882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.08909234" y3="1.88411383" z3="8.93372623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.90334873" y3="1.94695035" z3="8.87517634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12046536" y3="2.42089217" z3="8.25806854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.7523635" y3="2.33662361" z3="9.89731892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68813192" y3="0.43334378" z3="8.92296072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34848206" y3="0.00152229" z3="9.70172977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.66099926" y3="0.18482744" z3="9.237659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.02721507" y3="-0.37398445" z3="7.68726308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.68513081" y3="-1.59643415" z3="7.65171806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.99416722" y3="-0.09077823" z3="7.21900277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-6.5224,-2.919,3.0545;-6.3196,-3.7284,2.3325;-7.4348,-2.3917,2.7213;-6.7445,-3.3884,4.0295;-5.3369,-1.9648,3.1644;-5.1096,-1.54,2.1679;-4.4384,-2.5168,3.4847;-5.5904,-.8171,4.1431;-5.8618,-1.2322,5.1319;-6.4688,-.2407,3.7988;-4.4102,.1513,4.3055;-4.7605,1.1479,4.6235;-3.9199,.3065,3.3242;-3.3479,-.3085,5.276;-1.3785,.5006,6.7664;-1.3515,1.0643,7.717;-.746,1.092,6.0742;-.7126,-.8597,6.982;-.6723,-1.4104,6.027;-1.3249,-1.4701,7.6659;.6985,-.7168,7.5497;.6547,-.1683,8.5116;1.3118,-.0921,6.8705;1.3978,-2.0579,7.769;1.4441,-2.6029,6.8076;.78,-2.6809,8.4425;2.8041,-1.9188,8.3462;2.7839,-1.408,9.3259;3.2799,-2.904,8.4911;3.4534,-1.3271,7.6758;-3.1081,-1.5825,5.3358;-3.2795,-1.838,6.4029;-2.7891,.567,6.2051;-3.1573,1.5971,6.1178;-5.279,2.3843,8.3731;-5.4209,2.1534,7.3029;-5.411,3.473,8.4927;-6.0891,1.8841,8.9337;-3.9033,1.947,8.8752;-3.1205,2.4209,8.2581;-3.7524,2.3366,9.8973;-3.6881,.4333,8.923;-4.3485,.0015,9.7017;-2.661,.1848,9.2377;-4.0272,-.374,7.6873;-3.6851,-1.5964,7.6517;-4.9942,-.0908,7.219;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260267366034</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000325676743 0.000048646901 0.007791036246 0.002703078730</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125271108 -0.000115685 0.000100712 0.000247009 0.000335414 0.000388803 0.000563872 0.000758865 0.001129200 0.001237073 0.001570847 0.001763969 0.002047631 0.002946697 0.003052324 0.004157858 0.004432875 0.005572940 0.006630333 0.007684649 0.009042549 0.010316362 0.013002459 0.014607149 0.017048987 0.020855577 0.021001707 0.022082900 0.026956232 0.027988754 0.029144687 0.030861111 0.032022284 0.037628594 0.038372208 0.039553509 0.039903391 0.043512106 0.045772732 0.049623412 0.051145154 0.051472738 0.051575835 0.052670033 0.053531121 0.054800220 0.057371690 0.060291135 0.062268767 0.064347236 0.066374357 0.070448202 0.071680887 0.075989352 0.076615023 0.076796953 0.077745822 0.080526910 0.081684008 0.084214675 0.088849050 0.094606110 0.095682964 0.104582990 0.106709782 0.110820631 0.112157504 0.112790687 0.115352650 0.116567250 0.119211794 0.130238348 0.133701782 0.137106221 0.140458308 0.144713181 0.149373666 0.152190348 0.161265852 0.163222390 0.164211767 0.169425106 0.180205128 0.184730662 0.198571055 0.202943057 0.210479589 0.218247379 0.223676460 0.239535580 0.260644821 0.268380389 0.278447807 0.294548063 0.341198515 0.369872784 0.398558685 0.416844238 0.490672361 0.528209521 0.543805509 0.573744312 0.591402668 0.629674577 0.638943982 0.706915821 0.756479041 0.757784287 0.767219939 0.769876341 0.770939479 0.780359526 0.782129500 0.793855126 0.797837786 0.799259769 0.805177528 0.817639808 0.826003856 0.836744535 0.844756730 0.852479051 0.856381239 0.864822806 0.882348012 0.897083719 0.901763300 0.910586622 0.911224854 0.918647780 0.928433359 0.935085711 1.042953844 1.119442386 1.307687035</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="-6.52679924" y3="-2.91708487" z3="3.06084932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.32675959" y3="-3.72819238" z3="2.33997948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.43921162" y3="-2.38916087" z3="2.72869534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.74731912" y3="-3.38415598" z3="4.037305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33970117" y3="-1.96429673" z3="3.16615363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11398038" y3="-1.5418577" z3="2.16829739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.44125857" y3="-2.51679975" z3="3.48564925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.58953559" y3="-0.81422077" z3="4.1430805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.8600731" y3="-1.22709234" z3="5.13314589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.46743707" y3="-0.23691406" z3="3.79921784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40722373" y3="0.15243823" z3="4.30180861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.75520423" y3="1.1506313" z3="4.61747173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.91739396" y3="0.30369559" z3="3.31967683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34507108" y3="-0.3072891" z3="5.27250303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37756391" y3="0.5012564" z3="6.76553399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35141111" y3="1.06475044" z3="7.71627214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.74462981" y3="1.09303375" z3="6.07400636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71148915" y3="-0.85886681" z3="6.98133817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.66997948" y3="-1.40915602" z3="6.02629017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32429995" y3="-1.46968065" z3="7.66420606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69887093" y3="-0.71578658" z3="7.55069502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65387814" y3="-0.16737777" z3="8.51230078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.31270736" y3="-0.09122621" z3="6.8722819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39829498" y3="-2.05660441" z3="7.77104724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.44563009" y3="-2.60167219" z3="6.81012585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78009128" y3="-2.67937577" z3="8.44373058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80373006" y3="-1.91742074" z3="8.3495878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7824627" y3="-1.4061819" z3="9.32856278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27954064" y3="-2.90233202" z3="8.49565838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.45349141" y3="-1.32638722" z3="7.67974092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10429358" y3="-1.58115994" z3="5.33112353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.27710959" y3="-1.838035" z3="6.39780589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78778597" y3="0.5675695" z3="6.20315195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15647337" y3="1.59746885" z3="6.116801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27969107" y3="2.38095953" z3="8.37283749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42093039" y3="2.15168066" z3="7.30218072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.41215416" y3="3.46940367" z3="8.49421575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.08984166" y3="1.87952305" z3="8.93230183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.90405349" y3="1.94339405" z3="8.87488752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12105729" y3="2.4186064" z3="8.25885258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.75368062" y3="2.33155852" z3="9.897725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68830767" y3="0.42978083" z3="8.92042549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34894208" y3="-0.00348919" z3="9.69817067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.66126096" y3="0.18113561" z3="9.23530099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.02655483" y3="-0.37571405" z3="7.68328315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.68446316" y3="-1.59816417" z3="7.64619033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.99323986" y3="-0.0918539" z3="7.21488598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-6.5268,-2.9171,3.0608;-6.3268,-3.7282,2.34;-7.4392,-2.3892,2.7287;-6.7473,-3.3842,4.0373;-5.3397,-1.9643,3.1662;-5.114,-1.5419,2.1683;-4.4413,-2.5168,3.4856;-5.5895,-.8142,4.1431;-5.8601,-1.2271,5.1331;-6.4674,-.2369,3.7992;-4.4072,.1524,4.3018;-4.7552,1.1506,4.6175;-3.9174,.3037,3.3197;-3.3451,-.3073,5.2725;-1.3776,.5013,6.7655;-1.3514,1.0648,7.7163;-.7446,1.093,6.074;-.7115,-.8589,6.9813;-.67,-1.4092,6.0263;-1.3243,-1.4697,7.6642;.6989,-.7158,7.5507;.6539,-.1674,8.5123;1.3127,-.0912,6.8723;1.3983,-2.0566,7.771;1.4456,-2.6017,6.8101;.7801,-2.6794,8.4437;2.8037,-1.9174,8.3496;2.7825,-1.4062,9.3286;3.2795,-2.9023,8.4957;3.4535,-1.3264,7.6797;-3.1043,-1.5812,5.3311;-3.2771,-1.838,6.3978;-2.7878,.5676,6.2032;-3.1565,1.5975,6.1168;-5.2797,2.381,8.3728;-5.4209,2.1517,7.3022;-5.4122,3.4694,8.4942;-6.0898,1.8795,8.9323;-3.9041,1.9434,8.8749;-3.1211,2.4186,8.2589;-3.7537,2.3316,9.8977;-3.6883,.4298,8.9204;-4.3489,-.0035,9.6982;-2.6613,.1811,9.2353;-4.0266,-.3757,7.6833;-3.6845,-1.5982,7.6462;-4.9932,-.0919,7.2149;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260267137323</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000327038651 0.000052314456 0.011015781244 0.003926332715</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125271172 -0.000044514 0.000101147 0.000248518 0.000342748 0.000403892 0.000569119 0.000758995 0.001130167 0.001238855 0.001571795 0.001764231 0.002047599 0.002947247 0.003052770 0.004157921 0.004432808 0.005572992 0.006630666 0.007684646 0.009042759 0.010316322 0.013002374 0.014607226 0.017048881 0.020855564 0.021001812 0.022082817 0.026956288 0.027988710 0.029144708 0.030861117 0.032022338 0.037628587 0.038372280 0.039553634 0.039903537 0.043512134 0.045772730 0.049623409 0.051145104 0.051472496 0.051575803 0.052670018 0.053531306 0.054800095 0.057371683 0.060290672 0.062270025 0.064347299 0.066374417 0.070448642 0.071680837 0.075989387 0.076617875 0.076797619 0.077745961 0.080530235 0.081684068 0.084214774 0.088849164 0.094606099 0.095682944 0.104582953 0.106709761 0.110820625 0.112158610 0.112790691 0.115352638 0.116567244 0.119211766 0.130238386 0.133701807 0.137106258 0.140458315 0.144714011 0.149373650 0.152190239 0.161265583 0.163222641 0.164211858 0.169425541 0.180205225 0.184730673 0.198592197 0.202943328 0.210510401 0.218246974 0.223680062 0.239653413 0.260644324 0.268409969 0.278465438 0.294548427 0.341199673 0.369875132 0.398558745 0.416856306 0.490675203 0.528209604 0.543808286 0.573746852 0.591404066 0.629674603 0.638944350 0.706916644 0.756479644 0.757784488 0.767220033 0.769876417 0.770939574 0.780359557 0.782129558 0.793855125 0.797846048 0.799265270 0.805188638 0.817640435 0.826003888 0.836744548 0.844757625 0.852480153 0.856381314 0.864822918 0.882363216 0.897085627 0.901764438 0.910619260 0.911229570 0.918658722 0.928433909 0.935085758 1.042953840 1.119442405 1.307687728</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="-6.52049825" y3="-2.91933707" z3="3.05192932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.3168001" y3="-3.727797" z3="2.32913464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.43318958" y3="-2.39240063" z3="2.71897667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.74253042" y3="-3.38983777" z3="4.02638901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33576576" y3="-1.96430496" z3="3.1631776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10848036" y3="-1.53836315" z3="2.16716424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43696413" y3="-2.51589177" z3="3.48325626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.59046156" y3="-0.817724" z3="4.14292447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.86181085" y3="-1.23400697" z3="5.13132149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.46910295" y3="-0.24163062" z3="3.79891588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41095758" y3="0.15130177" z3="4.30662113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.76193881" y3="1.14744999" z3="4.6254667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92035963" y3="0.30770085" z3="3.32568469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34861441" y3="-0.30867988" z3="5.27706713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37880546" y3="0.50032702" z3="6.76692296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35128905" y3="1.06475035" z3="7.71709423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.74625049" y3="1.09102509" z3="6.07410819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.713297" y3="-0.85997981" z3="6.98334361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67465969" y3="-1.41196576" z3="6.02913128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32489399" y3="-1.46909441" z3="7.66886613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69875206" y3="-0.71710974" z3="7.54862994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65712956" y3="-0.16582748" z3="8.50881973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.31162965" y3="-0.09532172" z3="6.86669819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39690646" y3="-2.05829866" z3="7.77094808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43963669" y3="-2.60685366" z3="6.81167977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78029426" y3="-2.67779192" z3="8.44827409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80487467" y3="-1.91924156" z3="8.34348758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78835278" y3="-1.40410569" z3="9.32064186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27950711" y3="-2.90446325" z3="8.49150967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.45309644" y3="-1.33189851" z3="7.66872514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10918827" y3="-1.58273714" z3="5.33709523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.28018196" y3="-1.83802474" z3="6.40431454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78954546" y3="0.56693772" z3="6.20590123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15748724" y3="1.59701165" z3="6.11841956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27938649" y3="2.38482898" z3="8.37338754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42115944" y3="2.15362482" z3="7.30322602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.41141411" y3="3.47353664" z3="8.49279316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.08947427" y3="1.88472844" z3="8.93411317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.90370003" y3="1.94769961" z3="8.87566606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12079658" y3="2.42148295" z3="8.25843082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.75276586" y3="2.33769689" z3="9.89771189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68843009" y3="0.43410701" z3="8.92391601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34871241" y3="0.00250794" z3="9.70288189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.66125929" y3="0.18575079" z3="9.23861654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.0275597" y3="-0.37365888" z3="7.68850708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.68536731" y3="-1.59608676" z3="7.65328795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.99456515" y3="-0.09069771" z3="7.22017347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-6.5205,-2.9193,3.0519;-6.3168,-3.7278,2.3291;-7.4332,-2.3924,2.719;-6.7425,-3.3898,4.0264;-5.3358,-1.9643,3.1632;-5.1085,-1.5384,2.1672;-4.437,-2.5159,3.4833;-5.5905,-.8177,4.1429;-5.8618,-1.234,5.1313;-6.4691,-.2416,3.7989;-4.411,.1513,4.3066;-4.7619,1.1474,4.6255;-3.9204,.3077,3.3257;-3.3486,-.3087,5.2771;-1.3788,.5003,6.7669;-1.3513,1.0648,7.7171;-.7463,1.091,6.0741;-.7133,-.86,6.9833;-.6747,-1.412,6.0291;-1.3249,-1.4691,7.6689;.6988,-.7171,7.5486;.6571,-.1658,8.5088;1.3116,-.0953,6.8667;1.3969,-2.0583,7.7709;1.4396,-2.6069,6.8117;.7803,-2.6778,8.4483;2.8049,-1.9192,8.3435;2.7884,-1.4041,9.3206;3.2795,-2.9045,8.4915;3.4531,-1.3319,7.6687;-3.1092,-1.5827,5.3371;-3.2802,-1.838,6.4043;-2.7895,.5669,6.2059;-3.1575,1.597,6.1184;-5.2794,2.3848,8.3734;-5.4212,2.1536,7.3032;-5.4114,3.4735,8.4928;-6.0895,1.8847,8.9341;-3.9037,1.9477,8.8757;-3.1208,2.4215,8.2584;-3.7528,2.3377,9.8977;-3.6884,.4341,8.9239;-4.3487,.0025,9.7029;-2.6613,.1858,9.2386;-4.0276,-.3737,7.6885;-3.6854,-1.5961,7.6533;-4.9946,-.0907,7.2202;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260267492992</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000146144919 0.000024723496 0.003269367743 0.000737145119</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003079135452 0.002052756968</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125272224 0.000061373 0.000102888 0.000151366 0.000371642 0.000432499 0.000593421 0.000751431 0.001130346 0.001275518 0.001559387 0.001765639 0.002046170 0.002945407 0.003053674 0.004156801 0.004432708 0.005573476 0.006626999 0.007686984 0.009043389 0.010319086 0.013002437 0.014606573 0.017048076 0.020854850 0.021001947 0.022080684 0.026956368 0.027988417 0.029145867 0.030861335 0.032024613 0.037628639 0.038372845 0.039555973 0.039904558 0.043512121 0.045773460 0.049625051 0.051146344 0.051475543 0.051575736 0.052672967 0.053532238 0.054807750 0.057371280 0.060305672 0.062282266 0.064360129 0.066374400 0.070450426 0.071690374 0.075995485 0.076622441 0.076800019 0.077746614 0.080533852 0.081686359 0.084219172 0.088865151 0.094606315 0.095682970 0.104582928 0.106709876 0.110820825 0.112159643 0.112798335 0.115354721 0.116567969 0.119212897 0.130238825 0.133701727 0.137106291 0.140458768 0.144716432 0.149373274 0.152190613 0.161270442 0.163223858 0.164212248 0.169428487 0.180204805 0.184730996 0.198609645 0.202945035 0.210552173 0.218251850 0.223685132 0.239771224 0.260642980 0.268433620 0.278493954 0.294550699 0.341209979 0.369876480 0.398558661 0.416875098 0.490683398 0.528209753 0.543809677 0.573752120 0.591406055 0.629674716 0.638949091 0.706923221 0.756481942 0.757787519 0.767220119 0.769876667 0.770940632 0.780360166 0.782129765 0.793855920 0.797858114 0.799271264 0.805201550 0.817642840 0.826004031 0.836745270 0.844757943 0.852493949 0.856386043 0.864823165 0.882376334 0.897087752 0.901804361 0.910650105 0.911235084 0.918666601 0.928436962 0.935086598 1.042955433 1.119442985 1.307689371</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="-6.52023258" y3="-2.91982528" z3="3.05244402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.31642685" y3="-3.72855969" z3="2.32999235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-7.43285707" y3="-2.39300233" z3="2.71921312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.74237696" y3="-3.38999963" z3="4.02699913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33558519" y3="-1.96473086" z3="3.1634935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10817041" y3="-1.53912322" z3="2.16740361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.43685073" y3="-2.51621192" z3="3.48387831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.59044395" y3="-0.81778498" z3="4.14277118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.86202093" y3="-1.23373026" z3="5.13123339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.46895225" y3="-0.2417402" z3="3.79839727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41095336" y3="0.15123043" z3="4.30638211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.76193245" y3="1.14743744" z3="4.6250038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92028118" y3="0.30742125" z3="3.32548053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34870967" y3="-0.30863094" z3="5.27698042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37892982" y3="0.50044446" z3="6.76677099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35143314" y3="1.06463514" z3="7.71708046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.7464407" y3="1.09136059" z3="6.07408485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71333347" y3="-0.85988287" z3="6.98281347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67418917" y3="-1.41138219" z3="6.02831672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32515139" y3="-1.46943203" z3="7.66777546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69842363" y3="-0.71711884" z3="7.54888782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65608917" y3="-0.16720804" z3="8.50989318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.31136552" y3="-0.09404283" z3="6.86810398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39706687" y3="-2.05835488" z3="7.76954875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.44128632" y3="-2.60510327" z3="6.80920457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77993713" y3="-2.67955174" z3="8.44500473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.80429605" y3="-1.91948865" z3="8.34409753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78618907" y3="-1.40665516" z3="9.32257735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.27946454" y3="-2.90475613" z3="8.49033328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.45296003" y3="-1.32996105" z3="7.67145786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10930253" y3="-1.58267599" z3="5.33714954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.28030559" y3="-1.83786546" z3="6.40432878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7896845" y3="0.56704206" z3="6.20579406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15763378" y3="1.59710551" z3="6.11824444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27917278" y3="2.38523183" z3="8.37380674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42134402" y3="2.15395366" z3="7.30372573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.4110223" y3="3.47396389" z3="8.49316795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.08912315" y3="1.88528915" z3="8.93485136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.9033792" y3="1.94795725" z3="8.87564862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12062449" y3="2.42163006" z3="8.25815652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.75207643" y3="2.33795964" z3="9.89762796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.68826677" y3="0.43434635" z3="8.92386159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34850568" y3="0.0028166" z3="9.70289021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.66109223" y3="0.18586967" z3="9.23844755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.02759567" y3="-0.3733816" z3="7.68848622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.68555046" y3="-1.59584705" z3="7.65328938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.99461152" y3="-0.09031059" z3="7.22025145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-6.5202,-2.9198,3.0524;-6.3164,-3.7286,2.33;-7.4329,-2.393,2.7192;-6.7424,-3.39,4.027;-5.3356,-1.9647,3.1635;-5.1082,-1.5391,2.1674;-4.4369,-2.5162,3.4839;-5.5904,-.8178,4.1428;-5.862,-1.2337,5.1312;-6.469,-.2417,3.7984;-4.411,.1512,4.3064;-4.7619,1.1474,4.625;-3.9203,.3074,3.3255;-3.3487,-.3086,5.277;-1.3789,.5004,6.7668;-1.3514,1.0646,7.7171;-.7464,1.0914,6.0741;-.7133,-.8599,6.9828;-.6742,-1.4114,6.0283;-1.3252,-1.4694,7.6678;.6984,-.7171,7.5489;.6561,-.1672,8.5099;1.3114,-.094,6.8681;1.3971,-2.0584,7.7695;1.4413,-2.6051,6.8092;.7799,-2.6796,8.445;2.8043,-1.9195,8.3441;2.7862,-1.4067,9.3226;3.2795,-2.9048,8.4903;3.453,-1.33,7.6715;-3.1093,-1.5827,5.3371;-3.2803,-1.8379,6.4043;-2.7897,.567,6.2058;-3.1576,1.5971,6.1182;-5.2792,2.3852,8.3738;-5.4213,2.154,7.3037;-5.411,3.474,8.4932;-6.0891,1.8853,8.9349;-3.9034,1.948,8.8756;-3.1206,2.4216,8.2582;-3.7521,2.338,9.8976;-3.6883,.4343,8.9239;-4.3485,.0028,9.7029;-2.6611,.1859,9.2384;-4.0276,-.3734,7.6885;-3.6856,-1.5958,7.6533;-4.9946,-.0903,7.2203;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.260267545519</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">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-815.84029787 20.56335137 29.02694048 46.96741334 59.38802002 62.05092335 66.68065267 90.05134441 97.25045075 115.49604742 124.04369440 152.00384733 162.03457676 181.89602269 191.42389362 244.31777470 252.74692597 258.37731575 263.51282165 268.35122018 285.02951738 298.14302086 309.84672831 345.78701161 386.03461645 403.72646578 428.74649750 465.79878572 505.85395820 524.42101431 559.91809687 633.30428494 718.36207226 751.20461101 754.98141950 769.44653656 777.33145938 797.38705251 848.55872807 853.59137225 870.86354315 877.98363875 905.18250936 909.15355386 925.53993423 940.50182173 957.66032404 989.19553238 1002.18677275 1006.41575567 1050.35372157 1055.75399590 1062.22956442 1089.41336914 1091.08123697 1101.85665243 1119.10532274 1122.38914524 1134.99490108 1145.49714052 1147.92077774 1153.16179476 1164.07868507 1205.30190563 1235.99890377 1244.70045896 1248.42177781 1277.55273749 1284.98519893 1290.03615374 1301.37970742 1313.14331254 1339.91494604 1343.15903268 1344.84893023 1353.88941082 1356.22127186 1364.41055425 1392.66358750 1394.54608083 1406.38126819 1414.56609213 1418.42751177 1431.24031841 1433.11457397 1434.82895754 1447.76384183 1454.91109234 1458.43634957 1481.98407153 1485.96004349 1490.27838009 1491.06727939 1492.55938923 1494.27006720 1495.23923479 1496.10089190 1501.82653161 1504.07520911 1504.55760385 1509.41377464 1513.18752558 1526.30761141 1641.91611791 1673.64667484 1922.70536027 2997.10031571 3007.44585207 3010.87220632 3024.78616890 3025.65417931 3026.10039420 3028.07985463 3031.05950647 3032.46627014 3032.70856502 3036.42313248 3052.91122755 3054.04513931 3063.04468662 3073.24936754 3082.52127912 3083.10489946 3096.46549022 3098.78216575 3108.90190729 3111.86717219 3116.84838938 3123.95758075 3124.62313308 3126.20129171 3128.49469784 3133.20622398 3134.13729253 3160.27186746</array>
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                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-4.45389396" y3="0.19449412" z3="0.63902767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.41240482" y3="0.3484815" z3="1.31463403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.55711737" y3="-0.66237608" z3="1.73219806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.46987211" y3="1.03929798" z3="2.17880575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.01076304" y3="0.43391917" z3="0.75786123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.44030807" y3="-0.34993002" z3="1.12110011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.93539421" y3="-1.32743084" z3="0.97434471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.64985359" y3="-0.0878706" z3="2.17772397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.12157542" y3="0.68603397" z3="0.22508855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.68240111" y3="1.68159467" z3="0.40601019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.92612986" y3="0.44910019" z3="-0.83354627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.62911498" y3="0.74091834" z3="0.46631877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="4.06872597" y3="-0.2588242" z3="0.27928289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.8276432" y3="0.9663505" z3="1.53269347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.34145515" y3="1.77283781" z3="-0.40742114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="3.90381939" y3="2.77067782" z3="-0.21784166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.13665958" y3="1.54797294" z3="-1.47065677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.8492323" y3="1.82339513" z3="-0.17561065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="6.31842688" y3="0.84676343" z3="-0.39193396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="6.33159466" y3="2.57770579" z3="-0.82079588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="6.08273985" y3="2.07957914" z3="0.87348223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.77678606" y3="1.35519185" z3="-0.12567615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.39906218" y3="0.79325906" z3="-1.00589855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.06320081" y3="-0.55108878" z3="1.0296926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.42321263" y3="-1.33441436" z3="1.70857024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-1.15114253" y3="-4.06810459" z3="0.22307777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.804081" y3="-3.28438675" z3="0.64525469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.2034824" y3="-4.93706615" z3="0.90067296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.57973522" y3="-4.37342272" z3="-0.7484275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.29162162" y3="-3.58828019" z3="0.067957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.66860343" y3="-3.23910705" z3="1.04485524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.92922337" y3="-4.4470021" z3="-0.20680992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.49783558" y3="-2.50413102" z3="-0.99115214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.30730387" y3="-2.9400112" z3="-1.99251376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.54556424" y3="-2.16131636" z3="-1.01428824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.40994317" y3="-1.2923275" z3="-0.95664363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.1336795" y3="-0.30895129" z3="-1.71116676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.4811628" y3="-1.53991137" z3="-0.79638329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" 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 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 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 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:-4.8752,2.4822,-.8842;-5.0573,3.5668,-.9737;-5.8317,2.0019,-.6086;-4.5883,2.1076,-1.883;-3.7874,2.1862,.1439;-4.0804,2.6069,1.1249;-2.8494,2.6865,-.1466;-3.5217,.6891,.3095;-3.2708,.2507,-.6748;-4.4539,.1945,.639;-2.4124,.3485,1.3146;-2.5571,-.6624,1.7322;-2.4699,1.0393,2.1788;-1.0108,.4339,.7579;1.4403,-.3499,1.1211;1.9354,-1.3274,.9743;1.6499,-.0879,2.1777;2.1216,.686,.2251;1.6824,1.6816,.406;1.9261,.4491,-.8335;3.6291,.7409,.4663;4.0687,-.2588,.2793;3.8276,.9664,1.5327;4.3415,1.7728,-.4074;3.9038,2.7707,-.2178;4.1367,1.548,-1.4707;5.8492,1.8234,-.1756;6.3184,.8468,-.3919;6.3316,2.5777,-.8208;6.0827,2.0796,.8735;-.7768,1.3552,-.1257;-.3991,.7933,-1.0059;-.0632,-.5511,1.0297;-.4232,-1.3344,1.7086;-1.1511,-4.0681,.2231;-1.8041,-3.2844,.6453;-1.2035,-4.9371,.9007;-1.5797,-4.3734,-.7484;.2916,-3.5883,.068;.6686,-3.2391,1.0449;.9292,-4.447,-.2068;.4978,-2.5041,-.9912;.3073,-2.94,-1.9925;1.5456,-2.1613,-1.0143;-.4099,-1.2923,-.9566;-.1337,-.309,-1.7112;-1.4812,-1.5399,-.7964;</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">-739.260267545519</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429482171750</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.830785373769</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">0.447439534964</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451216273241</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809051272278</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">0.000054246535</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">0.000119254085</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379362911913</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.880904633606</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">-739.260267545519</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429482171750</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.830785373769</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">0.447439534964</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451216273241</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809051272278</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">0.000054246535</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">0.000119254085</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379362911913</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.880904633606</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-6.52023258" y3="-2.91982528" z3="3.05244402">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-6.31642685" y3="-3.72855969" z3="2.32999235">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-7.43285707" y3="-2.39300233" z3="2.71921312">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-6.74237696" y3="-3.38999963" z3="4.02699913">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-5.33558519" y3="-1.96473086" z3="3.1634935">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-5.10817041" y3="-1.53912322" z3="2.16740361">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-4.43685073" y3="-2.51621192" z3="3.48387831">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-5.59044395" y3="-0.81778498" z3="4.14277118">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-5.86202093" y3="-1.23373026" z3="5.13123339">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-6.46895225" y3="-0.2417402" z3="3.79839727">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.41095336" y3="0.15123043" z3="4.30638211">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-4.76193245" y3="1.14743744" z3="4.6250038">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.92028118" y3="0.30742125" z3="3.32548053">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.34870967" y3="-0.30863094" z3="5.27698042">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.37892982" y3="0.50044446" z3="6.76677099">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-1.35143314" y3="1.06463514" z3="7.71708046">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-0.7464407" y3="1.09136059" z3="6.07408485">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.71333347" y3="-0.85988287" z3="6.98281347">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.67418917" y3="-1.41138219" z3="6.02831672">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-1.32515139" y3="-1.46943203" z3="7.66777546">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
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