<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.75958509" y3="-2.12496443" z3="1.15676943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.66078018" y3="-2.18557368" z3="1.24653838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9895439" y3="-1.9297643" z3="0.09546374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.17236915" y3="-3.11715844" z3="1.41350908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.34963097" y3="-1.03746771" z3="2.05343222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.42811051" y3="-0.93803097" z3="1.83667015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.89594243" y3="-0.06147715" z3="1.79636139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.18544381" y3="-1.29482363" z3="3.5534272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.67703179" y3="-2.24320001" z3="3.83008487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.7122649" y3="-0.50200747" z3="4.11473898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.72570362" y3="-1.34255414" z3="4.01151713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.17953083" y3="-0.43694732" z3="3.69428231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.20795662" y3="-2.19554952" z3="3.53196336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55151751" y3="-1.52667352" z3="5.49294804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03048898" y3="-1.37119835" z3="7.50808516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.91973257" y3="-2.46289249" z3="7.37061388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.7077927" y3="-1.26038823" z3="8.37558048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.66588786" y3="-0.75920692" z3="7.81712203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76964342" y3="0.33644204" z3="7.93494847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.00087162" y3="-0.91265339" z3="6.94733189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02771852" y3="-1.34294299" z3="9.07611718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.12440125" y3="-2.43054093" z3="8.9342609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.74245161" y3="-1.24172554" z3="9.91396036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29959502" y3="-0.69319216" z3="9.47592038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62639807" y3="-1.12638093" z3="10.43833137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.1326742" y3="0.38387522" z3="9.66689923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.41901405" y3="-0.85914181" z3="8.44921699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.18983489" y3="-0.34057157" z3="7.50214859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.36939109" y3="-0.44604453" z3="8.82855769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.58624679" y3="-1.92606958" z3="8.21448039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35876802" y3="-2.34794437" z3="6.08987214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69720815" y3="-1.80827324" z3="6.98104638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.65725679" y3="-0.77927209" z3="6.25836704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.05686433" y3="-0.04308655" z3="5.71059755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3711361" y3="1.86631981" z3="9.52617076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94808303" y3="0.96843589" z3="9.25288884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07085935" y3="2.63690933" z3="9.89281808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.70389356" y3="1.5883224" z3="10.3612062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.56412463" y3="2.38800784" z3="8.3404673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.24732621" y3="2.70990669" z3="7.53177103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.00451444" y3="3.29170307" z3="8.64251069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.55477375" y3="1.37674285" z3="7.77102913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.93964374" y3="0.97246374" z3="8.59277966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8859019" y3="1.891436" z3="7.0605072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.27276361" y3="0.24455663" z3="7.06036009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86847039" y3="-0.65375335" z3="7.73305955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.74345279" y3="0.58568709" z3="6.10861892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.7596,-2.125,1.1568;-3.6608,-2.1856,1.2465;-4.9895,-1.9298,.0955;-5.1724,-3.1172,1.4135;-5.3496,-1.0375,2.0534;-6.4281,-.938,1.8367;-4.8959,-.0615,1.7964;-5.1854,-1.2948,3.5534;-5.677,-2.2432,3.8301;-5.7123,-.502,4.1147;-3.7257,-1.3426,4.0115;-3.1795,-.4369,3.6943;-3.208,-2.1955,3.532;-3.5515,-1.5267,5.4929;-2.0305,-1.3712,7.5081;-1.9197,-2.4629,7.3706;-2.7078,-1.2604,8.3756;-.6659,-.7592,7.8171;-.7696,.3364,7.9349;-.0009,-.9127,6.9473;-.0277,-1.3429,9.0761;.1244,-2.4305,8.9343;-.7425,-1.2417,9.914;1.2996,-.6932,9.4759;1.6264,-1.1264,10.4383;1.1327,.3839,9.6669;2.419,-.8591,8.4492;2.1898,-.3406,7.5021;3.3694,-.446,8.8286;2.5862,-1.9261,8.2145;-4.3588,-2.3479,6.0899;-4.6972,-1.8083,6.981;-2.6573,-.7793,6.2584;-2.0569,-.0431,5.7106;-5.3711,1.8663,9.5262;-5.9481,.9684,9.2529;-6.0709,2.6369,9.8928;-4.7039,1.5883,10.3612;-4.5641,2.388,8.3405;-5.2473,2.7099,7.5318;-4.0045,3.2917,8.6425;-3.5548,1.3767,7.771;-2.9396,.9725,8.5928;-2.8859,1.8914,7.0605;-4.2728,.2446,7.0604;-4.8685,-.6538,7.7331;-4.7435,.5857,6.1086;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263314035145</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001135670169 0.000240072575 0.024008858380 0.008422863758</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">-0.102984620 0.000068726 0.000093321 0.000124687 0.000156880 0.000267632 0.000380559 0.000899854 0.000941847 0.001125244 0.001324792 0.001877662 0.001961809 0.002869314 0.003764035 0.003857139 0.004672737 0.005325797 0.005658873 0.007418393 0.009977545 0.011072748 0.012920815 0.013597606 0.016565018 0.018520385 0.020557226 0.025224893 0.025985968 0.030001662 0.032472920 0.032613401 0.033300884 0.035190554 0.035765087 0.039052559 0.041617883 0.044667865 0.046498349 0.047004272 0.047942264 0.052832751 0.053024116 0.053396826 0.054420305 0.056073937 0.057065505 0.058768288 0.061547148 0.065128292 0.066093671 0.070066336 0.072503325 0.074165680 0.076050494 0.077505402 0.077977534 0.080742653 0.080890078 0.084193621 0.090446536 0.096224244 0.099137461 0.100303513 0.106351311 0.111211827 0.112337933 0.112859691 0.113287398 0.126152549 0.130193415 0.134075238 0.137133150 0.139011948 0.143951949 0.146265881 0.149883066 0.150945454 0.157611029 0.161515814 0.168553097 0.172742186 0.176131486 0.182171141 0.194119386 0.203707410 0.207710804 0.216638662 0.229790195 0.232663616 0.260337596 0.268428377 0.282873816 0.298765284 0.358383795 0.382290346 0.401001422 0.428773229 0.468256249 0.514088006 0.534447672 0.594384573 0.607585191 0.624954331 0.630125982 0.707027503 0.739433094 0.753382465 0.758659891 0.768156125 0.772814864 0.780460501 0.788622611 0.795682197 0.796664315 0.798348789 0.802287235 0.819504115 0.832607762 0.839581076 0.843311391 0.845906688 0.857246983 0.867923938 0.879705604 0.901542949 0.902714526 0.908714982 0.919289812 0.925807151 0.928095377 0.934704760 1.060167267 1.109841327 1.282192202</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.77464441" y3="-2.12277755" z3="1.15761286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.67515172" y3="-2.18057691" z3="1.24050081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.01185221" y3="-1.92930298" z3="0.09756029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.18331993" y3="-3.11569055" z3="1.41822163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.36124012" y3="-1.03568743" z3="2.057007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.44119595" y3="-0.93812762" z3="1.84648378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.91063367" y3="-0.05917846" z3="1.79646012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.18755301" y3="-1.29187276" z3="3.55621428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.67967159" y3="-2.23865408" z3="3.8373559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.70954222" y3="-0.49726837" z3="4.11970182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.72483353" y3="-1.34355854" z3="4.00510212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.17886136" y3="-0.43870428" z3="3.68510235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21324936" y3="-2.1971759" z3="3.52022022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54372087" y3="-1.53108268" z3="5.48650003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0191178" y3="-1.37373421" z3="7.50212065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90869502" y3="-2.46664387" z3="7.37346756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.70186974" y3="-1.25711149" z3="8.36452094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.65548081" y3="-0.76128709" z3="7.8183094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7591023" y3="0.33500235" z3="7.93117966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.01580477" y3="-0.91846587" z3="6.95390829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02379052" y3="-1.34000285" z3="9.08354048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.12826724" y3="-2.42839287" z3="8.94754784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.74184358" y3="-1.23449243" z3="9.91807667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.30289445" y3="-0.69031842" z3="9.48694806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62629669" y3="-1.12244828" z3="10.45106916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.13646549" y3="0.38714646" z3="9.67615057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.42597936" y3="-0.85833424" z3="8.46447437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20128542" y3="-0.33933473" z3="7.51658347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.37575117" y3="-0.44692718" z3="8.84726027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.59227307" y3="-1.92554053" z3="8.23032182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35403889" y3="-2.34510523" z3="6.08698378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.70423386" y3="-1.78609959" z3="6.97380647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63960926" y3="-0.78901702" z3="6.24619168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.03285548" y3="-0.06103926" z3="5.69397069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37550686" y3="1.86180742" z3="9.52564013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9606891" y3="0.97003819" z3="9.24947136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06848769" y3="2.63523329" z3="9.89954807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.70782411" y3="1.57420443" z3="10.35713132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.56878386" y3="2.38610624" z3="8.34060729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.25258034" y3="2.71759502" z3="7.53624458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.0040697" y3="3.28491216" z3="8.64783769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.56213008" y3="1.37592877" z3="7.76251145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.94746422" y3="0.96532409" z3="8.58137547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.89385554" y3="1.89354259" z3="7.05404922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.27514414" y3="0.24763851" z3="7.04578986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.87011683" y3="-0.65379877" z3="7.71501238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.73974199" y3="0.5826098" z3="6.08965795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.7746,-2.1228,1.1576;-3.6752,-2.1806,1.2405;-5.0119,-1.9293,.0976;-5.1833,-3.1157,1.4182;-5.3612,-1.0357,2.057;-6.4412,-.9381,1.8465;-4.9106,-.0592,1.7965;-5.1876,-1.2919,3.5562;-5.6797,-2.2387,3.8374;-5.7095,-.4973,4.1197;-3.7248,-1.3436,4.0051;-3.1789,-.4387,3.6851;-3.2132,-2.1972,3.5202;-3.5437,-1.5311,5.4865;-2.0191,-1.3737,7.5021;-1.9087,-2.4666,7.3735;-2.7019,-1.2571,8.3645;-.6555,-.7613,7.8183;-.7591,.335,7.9312;.0158,-.9185,6.9539;-.0238,-1.34,9.0835;.1283,-2.4284,8.9475;-.7418,-1.2345,9.9181;1.3029,-.6903,9.4869;1.6263,-1.1224,10.4511;1.1365,.3871,9.6762;2.426,-.8583,8.4645;2.2013,-.3393,7.5166;3.3758,-.4469,8.8473;2.5923,-1.9255,8.2303;-4.354,-2.3451,6.087;-4.7042,-1.7861,6.9738;-2.6396,-.789,6.2462;-2.0329,-.061,5.694;-5.3755,1.8618,9.5256;-5.9607,.97,9.2495;-6.0685,2.6352,9.8995;-4.7078,1.5742,10.3571;-4.5688,2.3861,8.3406;-5.2526,2.7176,7.5362;-4.0041,3.2849,8.6478;-3.5621,1.3759,7.7625;-2.9475,.9653,8.5814;-2.8939,1.8935,7.054;-4.2751,.2476,7.0458;-4.8701,-.6538,7.715;-4.7397,.5826,6.0897;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263403834276</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000742653918 0.000117298972 0.030934780017 0.008421010924</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">-0.102982708 0.000046597 0.000082672 0.000107304 0.000157515 0.000256316 0.000368454 0.000895582 0.000941947 0.001120471 0.001317314 0.001877878 0.001960758 0.002873426 0.003771699 0.003857851 0.004664334 0.005331981 0.005695531 0.007449230 0.010047020 0.011063506 0.012921188 0.013632496 0.016616083 0.018536110 0.020586069 0.025232070 0.025988673 0.030001763 0.032486008 0.032614070 0.033301228 0.035203976 0.035777913 0.039054956 0.041621207 0.044681154 0.046499317 0.047004295 0.047942291 0.052832753 0.053024117 0.053396831 0.054419473 0.056074685 0.057065501 0.058767959 0.061547141 0.065129492 0.066093656 0.070066423 0.072503559 0.074165650 0.076050747 0.077506152 0.077977800 0.080743024 0.080890146 0.084193677 0.090448752 0.096224269 0.099137339 0.100304405 0.106352055 0.111211567 0.112337970 0.112859370 0.113287386 0.126155062 0.130193700 0.134075290 0.137133181 0.139011929 0.143951630 0.146265846 0.149884023 0.150946091 0.157611059 0.161515620 0.168553151 0.172742201 0.176131514 0.182170856 0.194118874 0.203707554 0.207712058 0.216638593 0.229791722 0.232665896 0.260337473 0.268430109 0.282874151 0.298774464 0.358383910 0.382318899 0.401001824 0.428789025 0.468256143 0.514088029 0.534448203 0.594384548 0.607585172 0.624955443 0.630126545 0.707030482 0.739440481 0.753382457 0.758659863 0.768156323 0.772815130 0.780460538 0.788629433 0.795682187 0.796664220 0.798350100 0.802287471 0.819504292 0.832610378 0.839581044 0.843311463 0.845914052 0.857248471 0.867924985 0.879705637 0.901544214 0.902716548 0.908715165 0.919289784 0.925807851 0.928095378 0.934715429 1.060236093 1.109863990 1.282192929</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.79640051" y3="-2.1193135" z3="1.15887388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.69624846" y3="-2.17857363" z3="1.23207999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.04278699" y3="-1.92591632" z3="0.10084005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20417016" y3="-3.11153752" z3="1.42347482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.37359342" y3="-1.03115853" z3="2.06309207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.4551031" y3="-0.93159648" z3="1.86131517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.9233495" y3="-0.05542981" z3="1.79906361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.18888451" y3="-1.28808485" z3="3.56083737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.68058268" y3="-2.23406534" z3="3.84530014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.70562762" y3="-0.49285053" z3="4.12832654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.72318345" y3="-1.34275155" z3="4.00026124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.17781038" y3="-0.43800145" z3="3.67904189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.21599656" y3="-2.19636797" z3="3.51079485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53582374" y3="-1.53375424" z3="5.48068646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01057339" y3="-1.37590405" z3="7.49543237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89780833" y3="-2.46827229" z3="7.36588442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69536655" y3="-1.26169866" z3="8.35632684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.64880486" y3="-0.7614072" z3="7.81623101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.75318865" y3="0.33523871" z3="7.92449862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.02752849" y3="-0.92173723" z3="6.95630823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02468746" y3="-1.33521888" z3="9.08768195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.12826589" y3="-2.42414695" z3="8.95700186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.74821018" y3="-1.22651582" z3="9.91713089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29925787" y3="-0.68415226" z3="9.49798596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.61525812" y3="-1.11228372" z3="10.46642379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.1318042" y3="0.39417557" z3="9.681438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43010423" y3="-0.85695311" z3="8.48482855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.212635" y3="-0.3422638" z3="7.53284278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.37700427" y3="-0.44392054" z3="8.87304682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.59813505" y3="-1.92524262" z3="8.25688633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34307958" y3="-2.34961871" z3="6.08147891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69588776" y3="-1.78916341" z3="6.96820355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63135181" y3="-0.79135358" z3="6.23971393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.02408419" y3="-0.06444254" z3="5.68625577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37590979" y3="1.85289122" z3="9.51616849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96314126" y3="0.96438962" z3="9.23418621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06706979" y3="2.62621418" z3="9.89352088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.71024454" y3="1.55854725" z3="10.34689121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.56616212" y3="2.38181535" z3="8.33520304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.24791451" y3="2.71622522" z3="7.53048022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.00244129" y3="3.27946286" z3="8.64731947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.55741075" y3="1.37455417" z3="7.75578733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.94306265" y3="0.96358909" z3="8.57457784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88919224" y3="1.89480241" z3="7.04909261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.26750542" y3="0.24570564" z3="7.03646592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.86398984" y3="-0.65541724" z3="7.70599623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.7308291" y3="0.5808403" z3="6.08007376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.7964,-2.1193,1.1589;-3.6962,-2.1786,1.2321;-5.0428,-1.9259,.1008;-5.2042,-3.1115,1.4235;-5.3736,-1.0312,2.0631;-6.4551,-.9316,1.8613;-4.9233,-.0554,1.7991;-5.1889,-1.2881,3.5608;-5.6806,-2.2341,3.8453;-5.7056,-.4929,4.1283;-3.7232,-1.3428,4.0003;-3.1778,-.438,3.679;-3.216,-2.1964,3.5108;-3.5358,-1.5338,5.4807;-2.0106,-1.3759,7.4954;-1.8978,-2.4683,7.3659;-2.6954,-1.2617,8.3563;-.6488,-.7614,7.8162;-.7532,.3352,7.9245;.0275,-.9217,6.9563;-.0247,-1.3352,9.0877;.1283,-2.4241,8.957;-.7482,-1.2265,9.9171;1.2993,-.6842,9.498;1.6153,-1.1123,10.4664;1.1318,.3942,9.6814;2.4301,-.857,8.4848;2.2126,-.3423,7.5328;3.377,-.4439,8.873;2.5981,-1.9252,8.2569;-4.3431,-2.3496,6.0815;-4.6959,-1.7892,6.9682;-2.6314,-.7914,6.2397;-2.0241,-.0644,5.6863;-5.3759,1.8529,9.5162;-5.9631,.9644,9.2342;-6.0671,2.6262,9.8935;-4.7102,1.5585,10.3469;-4.5662,2.3818,8.3352;-5.2479,2.7162,7.5305;-4.0024,3.2795,8.6473;-3.5574,1.3746,7.7558;-2.9431,.9636,8.5746;-2.8892,1.8948,7.0491;-4.2675,.2457,7.0365;-4.864,-.6554,7.706;-4.7308,.5808,6.0801;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263419567797</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000613101415 0.000092995535 0.026819738054 0.008424655699</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">-0.102980809 0.000062472 0.000088155 0.000121304 0.000156840 0.000288183 0.000379191 0.000895430 0.000942324 0.001120748 0.001318305 0.001877691 0.001960654 0.002873393 0.003771790 0.003856564 0.004670164 0.005331849 0.005695574 0.007447206 0.010048388 0.011062644 0.012922168 0.013633220 0.016617654 0.018541943 0.020589649 0.025235345 0.025989335 0.030001738 0.032487457 0.032614263 0.033301376 0.035209066 0.035779856 0.039057106 0.041626285 0.044694759 0.046499585 0.047004275 0.047942263 0.052832702 0.053024139 0.053396813 0.054419446 0.056075791 0.057065517 0.058768041 0.061547152 0.065129666 0.066093341 0.070066956 0.072505651 0.074165638 0.076050866 0.077506400 0.077977821 0.080742994 0.080890063 0.084193760 0.090453051 0.096224524 0.099137380 0.100305885 0.106353464 0.111211558 0.112338047 0.112860512 0.113287557 0.126166735 0.130197199 0.134075925 0.137134690 0.139012292 0.143953412 0.146266042 0.149885242 0.150946154 0.157613992 0.161519981 0.168553394 0.172742553 0.176131552 0.182172025 0.194119558 0.203709303 0.207712212 0.216643492 0.229791257 0.232667212 0.260337222 0.268431799 0.282875072 0.298777399 0.358385447 0.382335092 0.401004001 0.428803459 0.468256384 0.514088535 0.534452544 0.594384624 0.607585260 0.624956220 0.630128652 0.707034154 0.739444540 0.753382511 0.758659948 0.768158001 0.772816895 0.780460643 0.788630805 0.795682366 0.796664615 0.798351464 0.802287467 0.819504721 0.832611027 0.839581012 0.843311568 0.845916345 0.857250379 0.867925809 0.879706646 0.901549982 0.902717733 0.908715253 0.919291336 0.925809985 0.928095382 0.934722722 1.060303415 1.109879986 1.282192888</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8181156" y3="-2.11352111" z3="1.15972807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.71799726" y3="-2.17997293" z3="1.2263361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.06960673" y3="-1.917131" z3="0.10353218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23065773" y3="-3.10343926" z3="1.4253859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.38284467" y3="-1.02289622" z3="2.06890157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.46499434" y3="-0.91646583" z3="1.87415296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.92835014" y3="-0.04958651" z3="1.8032959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.19021697" y3="-1.28287245" z3="3.56501796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.68522518" y3="-2.22658869" z3="3.85121654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69926578" y3="-0.48561383" z3="4.13672664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.72217282" y3="-1.34619834" z3="3.9958606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.17370436" y3="-0.44399685" z3="3.67269937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.22275521" y3="-2.20221509" z3="3.50259303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52891341" y3="-1.53954126" z3="5.47530964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00308411" y3="-1.38057048" z3="7.48951134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.88694761" y3="-2.47275072" z3="7.36020016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69054139" y3="-1.2684027" z3="8.34870798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.64410884" y3="-0.76226647" z3="7.814825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7510691" y3="0.33453099" z3="7.91872821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.03699379" y3="-0.92428068" z3="6.95901819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02604596" y3="-1.33025704" z3="9.09182085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.13001692" y3="-2.41930103" z3="8.96594395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.75481458" y3="-1.22020263" z3="9.91646676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29383441" y3="-0.67470439" z3="9.5079516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.60397239" y3="-1.09733687" z3="10.48070313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.12305966" y3="0.40423223" z3="9.68483173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43191105" y3="-0.85054675" z3="8.50349366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.21938391" y3="-0.34226305" z3="7.54694321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.37504788" y3="-0.43259172" z3="8.89561971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.60435362" y3="-1.91977621" z3="8.28318494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33492154" y3="-2.35573916" z3="6.07809169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.68954556" y3="-1.79252438" z3="6.96339896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.6224574" y3="-0.79780727" z3="6.23234327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.01657536" y3="-0.06962105" z3="5.67925544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37357647" y3="1.84616575" z3="9.50698122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96178737" y3="0.95920305" z3="9.22235734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.06433802" y3="2.6198899" z3="9.88407152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.71031943" y3="1.54926722" z3="10.338598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.56026274" y3="2.3757318" z3="8.32878704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.23965378" y3="2.71216609" z3="7.52288043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.99609088" y3="3.27219281" z3="8.64355832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.55128173" y3="1.36796763" z3="7.75043489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.93857319" y3="0.95592167" z3="8.5699502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.88159887" y3="1.88805023" z3="7.04505743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.26173604" y3="0.2404943" z3="7.02994247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.85836862" y3="-0.66112779" z3="7.69807695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.72353887" y3="0.57563337" z3="6.07285978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8181,-2.1135,1.1597;-3.718,-2.18,1.2263;-5.0696,-1.9171,.1035;-5.2307,-3.1034,1.4254;-5.3828,-1.0229,2.0689;-6.465,-.9165,1.8742;-4.9284,-.0496,1.8033;-5.1902,-1.2829,3.565;-5.6852,-2.2266,3.8512;-5.6993,-.4856,4.1367;-3.7222,-1.3462,3.9959;-3.1737,-.444,3.6727;-3.2228,-2.2022,3.5026;-3.5289,-1.5395,5.4753;-2.0031,-1.3806,7.4895;-1.8869,-2.4728,7.3602;-2.6905,-1.2684,8.3487;-.6441,-.7623,7.8148;-.7511,.3345,7.9187;.037,-.9243,6.959;-.026,-1.3303,9.0918;.13,-2.4193,8.9659;-.7548,-1.2202,9.9165;1.2938,-.6747,9.508;1.604,-1.0973,10.4807;1.1231,.4042,9.6848;2.4319,-.8505,8.5035;2.2194,-.3423,7.5469;3.375,-.4326,8.8956;2.6044,-1.9198,8.2832;-4.3349,-2.3557,6.0781;-4.6895,-1.7925,6.9634;-2.6225,-.7978,6.2323;-2.0166,-.0696,5.6793;-5.3736,1.8462,9.507;-5.9618,.9592,9.2224;-6.0643,2.6199,9.8841;-4.7103,1.5493,10.3386;-4.5603,2.3757,8.3288;-5.2397,2.7122,7.5229;-3.9961,3.2722,8.6436;-3.5513,1.368,7.7504;-2.9386,.9559,8.57;-2.8816,1.8881,7.0451;-4.2617,.2405,7.0299;-4.8584,-.6611,7.6981;-4.7235,.5756,6.0729;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263429172188</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000144433261 0.000043598348 0.028763988779 0.008420612407</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003115625834 0.002077083889</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102981443 0.000068804 0.000095056 0.000130703 0.000156700 0.000279704 0.000381046 0.000895724 0.000942960 0.001121854 0.001319363 0.001878357 0.001961135 0.002874271 0.003771659 0.003858073 0.004670339 0.005332625 0.005695833 0.007447726 0.010050707 0.011063401 0.012922096 0.013634229 0.016620357 0.018543303 0.020589898 0.025237463 0.025990862 0.030001752 0.032488177 0.032614551 0.033301334 0.035210276 0.035780968 0.039057320 0.041628377 0.044698288 0.046499980 0.047004267 0.047942252 0.052832824 0.053024178 0.053396849 0.054419476 0.056075671 0.057065437 0.058768426 0.061547167 0.065129645 0.066093218 0.070067514 0.072505464 0.074166275 0.076050801 0.077506558 0.077977827 0.080743390 0.080890202 0.084194171 0.090455562 0.096225091 0.099137366 0.100306000 0.106355272 0.111211582 0.112338048 0.112861070 0.113287682 0.126171736 0.130197616 0.134075973 0.137134538 0.139012421 0.143953543 0.146266559 0.149885891 0.150948291 0.157616621 0.161520231 0.168553466 0.172742574 0.176131581 0.182172028 0.194119905 0.203709260 0.207712300 0.216644121 0.229795647 0.232668565 0.260340012 0.268432918 0.282875802 0.298777611 0.358386653 0.382334946 0.401004014 0.428803408 0.468256544 0.514089347 0.534452546 0.594384655 0.607585265 0.624956253 0.630129624 0.707034322 0.739444593 0.753383160 0.758659900 0.768157999 0.772816907 0.780461682 0.788631046 0.795682378 0.796664611 0.798352478 0.802287467 0.819504949 0.832611193 0.839582937 0.843312841 0.845916402 0.857250363 0.867926486 0.879706817 0.901550062 0.902718014 0.908715538 0.919291703 0.925810996 0.928096264 0.934725851 1.060309156 1.109884866 1.282192764</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.83988479" y3="-2.11097628" z3="1.16029786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.73996182" y3="-2.18665771" z3="1.22101822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.09551472" y3="-1.91279053" z3="0.10541745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.25942172" y3="-3.09732915" z3="1.42859187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.39046564" y3="-1.01536778" z3="2.07214361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.47289261" y3="-0.90038267" z3="1.88366022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.92973761" y3="-0.04576045" z3="1.80350154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.19145183" y3="-1.27630958" z3="3.56719885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.69100116" y3="-2.21679338" z3="3.85626543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69243894" y3="-0.4756344" z3="4.14117984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.72158612" y3="-1.34894156" z3="3.99087512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.16921373" y3="-0.44983231" z3="3.66582508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.23004571" y3="-2.20789203" z3="3.49488168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5239391" y3="-1.54452844" z3="5.46947466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.87463643" y3="-2.47805629" z3="7.34968463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.6858089" y3="-1.28055956" z3="8.34019187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.64057344" y3="-0.76351754" z3="7.81277224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.04570933" y3="-0.92565609" z3="6.96111485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02807243" y3="-1.32617027" z3="9.09488657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.13229919" y3="-2.41504554" z3="8.97303766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.76223519" y3="-1.2162406" z3="9.91476123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2869931" y3="-0.66507397" z3="9.5175628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5918035" y3="-1.08325613" z3="10.49388953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.11169723" y3="0.41392553" z3="9.68948418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43245103" y3="-0.84092" z3="8.52159819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22449875" y3="-0.33745913" z3="7.56152591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.37142111" y3="-0.4178609" z3="8.91833452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6102446" y3="-1.91041089" z3="8.30700934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32828964" y3="-2.36177982" z3="6.0727066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.68302859" y3="-1.7987963" z3="6.95824185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.61680928" y3="-0.80301773" z3="6.22624013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.01131041" y3="-0.07467097" z3="5.67287664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37083855" y3="1.84113519" z3="9.49916949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96139558" y3="0.95679691" z3="9.2109475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05997456" y3="2.61669619" z3="9.87563572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.71124056" y3="1.54006666" z3="10.33231763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.55192813" y3="2.37019383" z3="8.32458593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22760171" y3="2.70956028" z3="7.51671819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.98654754" y3="3.26477262" z3="8.64263532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.54337294" y3="1.36081482" z3="7.74836894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.9335048" y3="0.94733708" z3="8.56926316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8710978" y3="1.88010265" z3="7.04485514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.25391793" y3="0.23461562" z3="7.0258849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.85157336" y3="-0.66727372" z3="7.69328288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.71603579" y3="0.5720262" z3="6.06988675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8399,-2.111,1.1603;-3.74,-2.1867,1.221;-5.0955,-1.9128,.1054;-5.2594,-3.0973,1.4286;-5.3905,-1.0154,2.0721;-6.4729,-.9004,1.8837;-4.9297,-.0458,1.8035;-5.1915,-1.2763,3.5672;-5.691,-2.2168,3.8563;-5.6924,-.4756,4.1412;-3.7216,-1.3489,3.9909;-3.1692,-.4498,3.6658;-3.23,-2.2079,3.4949;-3.5239,-1.5445,5.4695;-1.9961,-1.3869,7.4822;-1.8746,-2.4781,7.3497;-2.6858,-1.2806,8.3402;-.6406,-.7635,7.8128;-.7512,.3332,7.9134;.0457,-.9257,6.9611;-.0281,-1.3262,9.0949;.1323,-2.415,8.973;-.7622,-1.2162,9.9148;1.287,-.6651,9.5176;1.5918,-1.0833,10.4939;1.1117,.4139,9.6895;2.4325,-.8409,8.5216;2.2245,-.3375,7.5615;3.3714,-.4179,8.9183;2.6102,-1.9104,8.307;-4.3283,-2.3618,6.0727;-4.683,-1.7988,6.9582;-2.6168,-.803,6.2262;-2.0113,-.0747,5.6729;-5.3708,1.8411,9.4992;-5.9614,.9568,9.2109;-6.06,2.6167,9.8756;-4.7112,1.5401,10.3323;-4.5519,2.3702,8.3246;-5.2276,2.7096,7.5167;-3.9865,3.2648,8.6426;-3.5434,1.3608,7.7484;-2.9335,.9473,8.5693;-2.8711,1.8801,7.0449;-4.2539,.2346,7.0259;-4.8516,-.6673,7.6933;-4.716,.572,6.0699;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263434018180</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000244715979 0.000045887967 0.021504938119 0.006681471574</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001838866434 0.001225910956</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102981409 0.000080206 0.000090764 0.000127213 0.000158026 0.000280511 0.000381910 0.000895762 0.000943227 0.001121774 0.001319794 0.001878588 0.001961524 0.002874953 0.003771735 0.003858541 0.004670501 0.005332743 0.005695672 0.007447559 0.010051031 0.011064228 0.012922042 0.013634406 0.016621758 0.018543870 0.020589852 0.025238484 0.025991106 0.030001708 0.032488493 0.032614559 0.033301348 0.035210603 0.035781379 0.039057403 0.041628570 0.044699012 0.046499952 0.047004204 0.047942267 0.052832890 0.053024047 0.053396855 0.054419395 0.056076247 0.057065307 0.058768168 0.061547549 0.065129579 0.066092438 0.070067509 0.072505458 0.074166123 0.076050661 0.077506490 0.077977810 0.080743308 0.080890159 0.084194024 0.090456284 0.096225094 0.099137383 0.100306166 0.106355518 0.111211779 0.112337865 0.112860996 0.113287687 0.126172982 0.130198325 0.134076153 0.137134595 0.139012523 0.143953629 0.146266523 0.149886033 0.150948179 0.157616812 0.161520417 0.168553379 0.172742418 0.176131610 0.182172114 0.194120179 0.203709362 0.207712293 0.216645795 0.229794612 0.232668209 0.260339784 0.268433382 0.282877557 0.298778020 0.358386814 0.382335073 0.401004114 0.428803473 0.468256556 0.514089383 0.534453141 0.594384704 0.607585265 0.624956480 0.630129851 0.707034391 0.739444875 0.753383301 0.758659970 0.768158294 0.772817194 0.780461716 0.788631038 0.795682455 0.796664990 0.798352535 0.802287460 0.819504982 0.832611186 0.839583098 0.843312638 0.845917886 0.857250775 0.867926736 0.879706757 0.901551051 0.902718090 0.908715631 0.919292909 0.925810991 0.928096034 0.934726356 1.060309347 1.109890332 1.282192785</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>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-3.75607365" y3="-2.19076258" z3="1.21754459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.1130084" y3="-1.90646367" z3="0.10622323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.28092665" y3="-3.09131589" z3="1.42862333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.39606464" y3="-1.0093255" z3="2.07465294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.47842168" y3="-0.88762792" z3="1.8902476">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-4.93054033" y3="-0.04233501" z3="1.8049899">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-5.19306982" y3="-1.27259376" z3="3.56874184">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-5.69585357" y3="-2.21101321" z3="3.85873291">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-5.68854811" y3="-0.47017104" z3="4.14497158">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68315321" y3="-1.28974122" z3="8.33443325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.63859924" y3="-0.76649933" z3="7.81135999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0296992" y3="-1.32510152" z3="9.09692715">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28027556" y3="-0.6575227" z3="9.52520108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.58225683" y3="-1.07311615" z3="10.503444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.09910416" y3="0.42083774" z3="9.69502851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43130895" y3="-0.82905502" z3="8.53505232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22526215" y3="-0.3282931" z3="7.57323083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.36616998" y3="-0.40042536" z3="8.93553314">
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.61563472" y3="-1.89795057" z3="8.32310619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32566032" y3="-2.36629821" z3="6.06973691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.68015928" y3="-1.80186264" z3="6.95514054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.61214362" y3="-0.80949016" z3="6.22123873">
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                        </atom>
                        <atom elementType="H" id="a34" x3="-2.00655791" y3="-0.08146201" z3="5.66758062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36618977" y3="1.83853574" z3="9.49348698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95771246" y3="0.95545656" z3="9.20369248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05476861" y3="2.61531716" z3="9.86833876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.70931789" y3="1.53607963" z3="10.3281733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54331135" y3="2.36609013" z3="8.32103961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.2162605" y3="2.70743929" z3="7.51178105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.97645052" y3="3.25909444" z3="8.64072798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.53604241" y3="1.35438807" z3="7.74665391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.92891068" y3="0.93902381" z3="8.56861445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8610923" y3="1.87220149" z3="7.04462607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.24832174" y3="0.23028195" z3="7.02276366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84737942" y3="-0.67133271" z3="7.68906683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.70955668" y3="0.56935797" z3="6.06689619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8556,-2.1076,1.1601;-3.7561,-2.1908,1.2175;-5.113,-1.9065,.1062;-5.2809,-3.0913,1.4286;-5.3961,-1.0093,2.0747;-6.4784,-.8876,1.8902;-4.9305,-.0423,1.805;-5.1931,-1.2726,3.5687;-5.6959,-2.211,3.8587;-5.6885,-.4702,4.145;-3.7221,-1.3523,3.9876;-3.1668,-.4555,3.6614;-3.2363,-2.2132,3.4895;-3.5213,-1.5497,5.4656;-1.9917,-1.3933,7.4774;-1.8669,-2.484,7.3439;-2.6832,-1.2897,8.3344;-.6386,-.7665,7.8114;-.7518,.3301,7.9094;.051,-.9288,6.9625;-.0297,-1.3251,9.0969;.1359,-2.4134,8.9772;-.7682,-1.2173,9.9131;1.2803,-.6575,9.5252;1.5823,-1.0731,10.5034;1.0991,.4208,9.695;2.4313,-.8291,8.5351;2.2253,-.3283,7.5732;3.3662,-.4004,8.9355;2.6156,-1.898,8.3231;-4.3257,-2.3663,6.0697;-4.6802,-1.8019,6.9551;-2.6121,-.8095,6.2212;-2.0066,-.0815,5.6676;-5.3662,1.8385,9.4935;-5.9577,.9555,9.2037;-6.0548,2.6153,9.8683;-4.7093,1.5361,10.3282;-4.5433,2.3661,8.321;-5.2163,2.7074,7.5118;-3.9765,3.2591,8.6407;-3.536,1.3544,7.7467;-2.9289,.939,8.5686;-2.8611,1.8722,7.0446;-4.2483,.2303,7.0228;-4.8474,-.6713,7.6891;-4.7096,.5694,6.0669;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263435356972</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000163661565 0.000032273741 0.007553151224 0.001884182812</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002749576549 0.001833051032</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102981457 0.000065020 0.000098475 0.000121995 0.000159039 0.000281180 0.000381905 0.000895784 0.000944352 0.001122060 0.001320151 0.001878491 0.001962662 0.002875470 0.003771712 0.003858948 0.004670763 0.005333039 0.005695586 0.007447860 0.010051279 0.011063908 0.012922092 0.013634501 0.016621624 0.018543973 0.020589827 0.025238776 0.025991219 0.030001682 0.032488651 0.032614612 0.033301236 0.035210794 0.035781805 0.039057413 0.041628585 0.044699449 0.046500002 0.047004117 0.047942246 0.052832777 0.053023685 0.053396869 0.054419322 0.056076034 0.057065101 0.058768097 0.061547339 0.065129294 0.066091871 0.070067616 0.072505501 0.074166004 0.076050562 0.077506353 0.077977783 0.080743274 0.080890196 0.084193922 0.090456504 0.096225093 0.099137354 0.100306295 0.106355529 0.111211798 0.112337714 0.112860982 0.113287709 0.126173510 0.130198240 0.134076089 0.137134371 0.139012510 0.143954087 0.146266574 0.149886074 0.150948106 0.157616826 0.161520567 0.168553311 0.172742289 0.176131593 0.182172166 0.194120013 0.203709355 0.207712189 0.216644245 0.229793772 0.232667752 0.260339332 0.268433150 0.282877165 0.298777586 0.358386874 0.382335089 0.401004193 0.428803578 0.468256486 0.514089409 0.534453191 0.594384673 0.607585267 0.624956455 0.630129923 0.707034404 0.739444833 0.753383288 0.758659868 0.768158343 0.772817265 0.780461704 0.788631015 0.795682423 0.796664970 0.798352535 0.802287447 0.819504963 0.832611171 0.839582853 0.843312490 0.845917777 0.857250749 0.867926495 0.879706784 0.901551294 0.902718013 0.908715633 0.919292731 0.925810938 0.928095795 0.934726393 1.060309256 1.109890947 1.282192857</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.85968818" y3="-2.10888802" z3="1.16126126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.76041225" y3="-2.19604359" z3="1.21761392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.11746578" y3="-1.9086561" z3="0.10730757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2884798" y3="-3.0906099" z3="1.43192485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.39512868" y3="-1.00709229" z3="2.07456835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.47717474" y3="-0.88153423" z3="1.8908961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.92602976" y3="-0.04230314" z3="1.8030115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.19204077" y3="-1.26878701" z3="3.56888905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.69803982" y3="-2.20501243" z3="3.86063977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.68416655" y3="-0.4636371" z3="4.14429383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.72104629" y3="-1.35312963" z3="3.98685167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.16294528" y3="-0.45829373" z3="3.65983811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.23846596" y3="-2.21607307" z3="3.48903702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52024873" y3="-1.55051943" z3="5.46483169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99073087" y3="-1.39419109" z3="7.4767275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.86500113" y3="-2.48472553" z3="7.34271617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68258684" y3="-1.29166279" z3="8.33351861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.63831026" y3="-0.76637963" z3="7.81142904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.752344" y3="0.33010279" z3="7.90951412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.05191351" y3="-0.9280724" z3="6.96294313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02968482" y3="-1.32460532" z3="9.09724565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.1366576" y3="-2.41280381" z3="8.97770814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.76861705" y3="-1.21729357" z3="9.91310189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27959947" y3="-0.65621614" z3="9.52598677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.58131946" y3="-1.07154066" z3="10.50442647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.09770899" y3="0.42203896" z3="9.69553435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43117584" y3="-0.82714142" z3="8.53642414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.2253401" y3="-0.32661511" z3="7.57441667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.36551273" y3="-0.39791239" z3="8.93723682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.61625316" y3="-1.89592673" z3="8.3247926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32458494" y3="-2.36732742" z3="6.06868534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.67924761" y3="-1.80310275" z3="6.95418597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.61143236" y3="-0.81029775" z3="6.22071557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.0057839" y3="-0.08228919" z3="5.66707927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3668818" y3="1.8370297" z3="9.49244482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95918211" y3="0.95476782" z3="9.20156528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05484857" y3="2.61420614" z3="9.86768631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.71069056" y3="1.53310613" z3="10.32720048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54296122" y3="2.36490881" z3="8.32086699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21520021" y3="2.70699379" z3="7.51132675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.97600021" y3="3.25752052" z3="8.64149926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.53558552" y3="1.35328442" z3="7.74658201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.92870758" y3="0.93781263" z3="8.5686384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.86045404" y3="1.87124443" z3="7.0448546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.24746505" y3="0.22921453" z3="7.02230687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84657855" y3="-0.67260185" z3="7.68848748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.70875307" y3="0.56839182" z3="6.06653965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8597,-2.1089,1.1613;-3.7604,-2.196,1.2176;-5.1175,-1.9087,.1073;-5.2885,-3.0906,1.4319;-5.3951,-1.0071,2.0746;-6.4772,-.8815,1.8909;-4.926,-.0423,1.803;-5.192,-1.2688,3.5689;-5.698,-2.205,3.8606;-5.6842,-.4636,4.1443;-3.721,-1.3531,3.9869;-3.1629,-.4583,3.6598;-3.2385,-2.2161,3.489;-3.5202,-1.5505,5.4648;-1.9907,-1.3942,7.4767;-1.865,-2.4847,7.3427;-2.6826,-1.2917,8.3335;-.6383,-.7664,7.8114;-.7523,.3301,7.9095;.0519,-.9281,6.9629;-.0297,-1.3246,9.0972;.1367,-2.4128,8.9777;-.7686,-1.2173,9.9131;1.2796,-.6562,9.526;1.5813,-1.0715,10.5044;1.0977,.422,9.6955;2.4312,-.8271,8.5364;2.2253,-.3266,7.5744;3.3655,-.3979,8.9372;2.6163,-1.8959,8.3248;-4.3246,-2.3673,6.0687;-4.6792,-1.8031,6.9542;-2.6114,-.8103,6.2207;-2.0058,-.0823,5.6671;-5.3669,1.837,9.4924;-5.9592,.9548,9.2016;-6.0548,2.6142,9.8677;-4.7107,1.5331,10.3272;-4.543,2.3649,8.3209;-5.2152,2.707,7.5113;-3.976,3.2575,8.6415;-3.5356,1.3533,7.7466;-2.9287,.9378,8.5686;-2.8605,1.8712,7.0449;-4.2475,.2292,7.0223;-4.8466,-.6726,7.6885;-4.7088,.5684,6.0665;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263435462037</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000135920566 0.000028124783 0.004185537950 0.001281089667</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003310757251 0.002207171500</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.102981950 0.000036994 0.000105046 0.000117330 0.000167937 0.000281370 0.000382038 0.000896507 0.000949630 0.001122062 0.001322953 0.001878380 0.001964045 0.002877198 0.003771689 0.003859486 0.004670882 0.005334390 0.005695768 0.007447891 0.010051113 0.011063505 0.012922219 0.013635483 0.016621481 0.018544182 0.020589867 0.025239480 0.025991878 0.030001691 0.032488534 0.032615115 0.033301315 0.035210861 0.035781660 0.039057438 0.041628528 0.044699914 0.046499630 0.047004211 0.047942207 0.052832756 0.053025202 0.053396877 0.054419228 0.056077024 0.057065235 0.058769542 0.061547704 0.065129382 0.066091254 0.070067007 0.072505837 0.074166146 0.076050970 0.077506200 0.077977815 0.080743507 0.080892860 0.084193927 0.090457028 0.096225158 0.099137344 0.100306685 0.106355607 0.111212909 0.112338416 0.112860645 0.113288043 0.126174653 0.130198866 0.134076106 0.137134291 0.139012694 0.143954328 0.146265627 0.149886431 0.150947985 0.157616742 0.161522724 0.168553475 0.172742281 0.176131593 0.182172508 0.194121787 0.203709784 0.207712886 0.216651733 0.229801638 0.232668943 0.260336819 0.268433142 0.282876806 0.298778225 0.358388823 0.382335177 0.401005241 0.428804040 0.468256501 0.514090155 0.534453515 0.594386195 0.607585247 0.624956465 0.630129976 0.707035849 0.739445143 0.753384400 0.758659785 0.768158389 0.772817275 0.780461947 0.788631412 0.795683927 0.796665035 0.798353296 0.802287443 0.819505950 0.832611213 0.839583785 0.843314655 0.845921647 0.857250956 0.867930720 0.879707000 0.901551909 0.902717693 0.908715752 0.919292730 0.925812084 0.928096600 0.934727110 1.060311977 1.109891512 1.282195848</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86265224" y3="-2.1082523" z3="1.16126421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.76358782" y3="-2.19706861" z3="1.21715509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.12062857" y3="-1.90740597" z3="0.10746642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.29266534" y3="-3.08931461" z3="1.4319933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.39605086" y3="-1.00595479" z3="2.07489303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.4779643" y3="-0.87897183" z3="1.89188755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.92599171" y3="-0.04182655" z3="1.80305772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.19227521" y3="-1.26807501" z3="3.56907728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.69877945" y3="-2.20383517" z3="3.86105516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.68336074" y3="-0.46265883" z3="4.14478719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.72124985" y3="-1.35369191" z3="3.9862624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.16269133" y3="-0.4592882" z3="3.65905613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.23960342" y3="-2.21683858" z3="3.48814939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51992268" y3="-1.55147418" z3="5.46415066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99000078" y3="-1.39551311" z3="7.47587589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.8637431" y3="-2.48596495" z3="7.3416759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68215547" y3="-1.2934496" z3="8.33248251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6379912" y3="-0.76714881" z3="7.81115831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.75249197" y3="0.32932496" z3="7.90883347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.05280954" y3="-0.92883806" z3="6.96312476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02994703" y3="-1.32471358" z3="9.0975758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.13761714" y3="-2.41276164" z3="8.97827163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.76976077" y3="-1.21805721" z3="9.91275624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27825325" y3="-0.65489929" z3="9.52751417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5795278" y3="-1.0697905" z3="10.50629419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.09499596" y3="0.4231803" z3="9.69680375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.43097156" y3="-0.82464379" z3="8.53903016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22531477" y3="-0.32468301" z3="7.57667282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.36439343" y3="-0.39404591" z3="8.94060043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6176706" y3="-1.89326453" z3="8.32787243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3243801" y3="-2.36807337" z3="6.06814519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.67885819" y3="-1.80360836" z3="6.95369879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.61061042" y3="-0.81158494" z3="6.21985414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.00488264" y3="-0.08370946" z3="5.6661375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36564859" y3="1.83659684" z3="9.49158765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95785291" y3="0.95431626" z3="9.20077831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05370132" y3="2.61381791" z3="9.86650972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.70967772" y3="1.53288419" z3="10.32651446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.54144856" y3="2.36416501" z3="8.32009693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21348144" y3="2.70633709" z3="7.51045568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.974317" y3="3.25664336" z3="8.64071799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.53427183" y3="1.35220396" z3="7.74603798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.9277296" y3="0.9364861" z3="8.56822242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.85879812" y3="1.86992557" z3="7.04446288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.24645936" y3="0.22839607" z3="7.02165697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.84579185" y3="-0.67327956" z3="7.68778065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.7076146" y3="0.56774591" z3="6.0658966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8627,-2.1083,1.1613;-3.7636,-2.1971,1.2172;-5.1206,-1.9074,.1075;-5.2927,-3.0893,1.432;-5.3961,-1.006,2.0749;-6.478,-.879,1.8919;-4.926,-.0418,1.8031;-5.1923,-1.2681,3.5691;-5.6988,-2.2038,3.8611;-5.6834,-.4627,4.1448;-3.7212,-1.3537,3.9863;-3.1627,-.4593,3.6591;-3.2396,-2.2168,3.4881;-3.5199,-1.5515,5.4642;-1.99,-1.3955,7.4759;-1.8637,-2.486,7.3417;-2.6822,-1.2934,8.3325;-.638,-.7671,7.8112;-.7525,.3293,7.9088;.0528,-.9288,6.9631;-.0299,-1.3247,9.0976;.1376,-2.4128,8.9783;-.7698,-1.2181,9.9128;1.2783,-.6549,9.5275;1.5795,-1.0698,10.5063;1.095,.4232,9.6968;2.431,-.8246,8.539;2.2253,-.3247,7.5767;3.3644,-.394,8.9406;2.6177,-1.8933,8.3279;-4.3244,-2.3681,6.0681;-4.6789,-1.8036,6.9537;-2.6106,-.8116,6.2199;-2.0049,-.0837,5.6661;-5.3656,1.8366,9.4916;-5.9579,.9543,9.2008;-6.0537,2.6138,9.8665;-4.7097,1.5329,10.3265;-4.5414,2.3642,8.3201;-5.2135,2.7063,7.5105;-3.9743,3.2566,8.6407;-3.5343,1.3522,7.746;-2.9277,.9365,8.5682;-2.8588,1.8699,7.0445;-4.2465,.2284,7.0217;-4.8458,-.6733,7.6878;-4.7076,.5677,6.0659;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263435458073</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-809.99646963 24.44872098 26.54657985 33.33169346 35.58661797 48.08900062 58.48754008 87.67014162 107.97991729 111.47560195 120.55612090 127.57300610 146.93005254 163.57855476 181.78199989 198.00308902 226.63226304 248.57739886 266.27754428 280.38884281 292.82607601 311.03462778 319.67889432 337.61211171 390.90591266 413.99925844 437.02835212 456.89355255 495.92901040 532.66173523 578.07627954 653.95425339 735.50327209 751.38957674 754.93147628 784.10838958 793.12473306 799.81544167 840.91061774 854.19543556 871.22640735 900.28476682 904.73857247 915.47350639 926.84684852 952.55192643 966.66601669 984.70669730 999.49916977 1007.74440292 1020.77479447 1062.06605639 1076.88767160 1094.83347753 1095.57555989 1110.19198436 1117.89807586 1128.04117594 1128.91253187 1139.69851468 1146.93400207 1156.96782575 1167.78962763 1212.83167128 1223.32213918 1230.44610247 1244.32687662 1269.74839718 1281.10332331 1295.22510106 1304.12241109 1310.60796763 1330.29610002 1333.19009982 1342.46331571 1348.64313406 1366.16519902 1385.69748597 1387.08706442 1390.61821454 1394.95741460 1398.80247795 1423.24343379 1430.45384212 1431.58593884 1432.70111993 1440.92856201 1459.68689085 1466.88735356 1481.46045636 1484.65891393 1486.28327437 1487.30193335 1488.57936965 1491.80074160 1496.66931499 1497.57820504 1497.72483142 1502.03767480 1502.83615824 1503.74464565 1512.24252574 1532.03939317 1634.21174533 1672.77063036 1927.29241654 2960.23834384 3021.20590469 3027.68451860 3029.71909813 3030.90850520 3031.57063899 3032.22277719 3032.42264434 3035.55867428 3036.97177262 3038.27373967 3050.98943657 3061.11715885 3065.76032880 3074.61476186 3082.20426354 3084.15072765 3084.23405146 3091.97968090 3093.18355225 3114.49199021 3119.94637559 3123.02335926 3124.36066220 3127.25115116 3127.94897113 3128.08079150 3152.58091980 3165.52932744</array>
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                        </atom>
                        <atom elementType="H" id="a10" x3="-3.51665165" y3="-0.69239346" z3="0.25124032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.47353279" y3="1.1998017" z3="0.27244748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.24535369" y3="1.24735282" z3="1.35165216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.64243722" y3="2.24418983" z3="-0.05289352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.25813369" y3="0.7162025" z3="-0.47101806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.26409472" y3="0.67270158" z3="-0.69123332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.10947031" y3="1.42254493" z3="-1.48926971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.47073773" y3="-0.27277096" z3="-1.22663066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.4712694" y3="1.07571689" z3="0.15463538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.60685407" y3="0.34850305" z3="0.97785006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.2627576" y3="2.04877515" z3="0.63649681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.76202271" y3="1.15857446" z3="-0.65934044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.64568062" y3="1.92765551" z3="-1.44746395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.90721753" y3="0.19880489" z3="-1.18941586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="5.01698969" y3="1.46262133" z3="0.16376316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.89553505" y3="1.41156842" z3="-0.50441573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="5.15943047" y3="0.66378685" z3="0.91614065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.00175178" y3="2.82124426" z3="0.86275164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="4.20816923" y3="2.88209225" z3="1.62754663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.96246196" y3="3.01745353" z3="1.36919757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.83129308" y3="3.63783899" z3="0.13783007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.42839505" y3="0.32352222" z3="-1.69396885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.92333812" y3="-0.66194233" z3="-1.74148473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.00871112" y3="0.55191436" z3="0.12674883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.05929961" y3="0.83430889" z3="1.18454789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="0.98951107" y3="-4.37390809" z3="-0.09043264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.27708694" y3="-4.14635795" z3="-0.89936271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.92131505" y3="-5.44983932" z3="0.14573893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.00405642" y3="-4.17556783" z3="-0.47902087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.71058514" y3="-3.52968165" z3="1.15033583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.29061101" y3="-3.7724338" z3="1.55395264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.43038988" y3="-3.79444828" z3="1.94578126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.80712005" y3="-2.01129705" z3="0.919678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.76607987" y3="-1.77858918" z3="0.42678329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.78321925" y3="-1.49361903" z3="1.89330331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.33870156" y3="-1.51861358" z3="0.05988796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.33982763" y3="-1.75668364" z3="-1.18881558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.3131111" y3="-1.54541588" z3="0.59943224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 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 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-5.4287,2.2349,.4921;-4.6847,2.9983,.7794;-6.3621,2.4696,1.0315;-5.6267,2.3495,-.5888;-4.9517,.8196,.8141;-5.7752,.1094,.6202;-4.7307,.7418,1.8955;-3.7305,.3649,.0111;-3.9565,.3926,-1.0685;-3.5167,-.6924,.2512;-2.4735,1.1998,.2724;-2.2454,1.2474,1.3517;-2.6424,2.2442,-.0529;-1.2581,.7162,-.471;1.2641,.6727,-.6912;1.1095,1.4225,-1.4893;1.4707,-.2728,-1.2266;2.4713,1.0757,.1546;2.6069,.3485,.9779;2.2628,2.0488,.6365;3.762,1.1586,-.6593;3.6457,1.9277,-1.4475;3.9072,.1988,-1.1894;5.017,1.4626,.1638;5.8955,1.4116,-.5044;5.1594,.6638,.9161;5.0018,2.8212,.8628;4.2082,2.8821,1.6275;5.9625,3.0175,1.3692;4.8313,3.6378,.1378;-1.4284,.3235,-1.694;-.9233,-.6619,-1.7415;-.0087,.5519,.1267;.0593,.8343,1.1845;.9895,-4.3739,-.0904;.2771,-4.1464,-.8994;.9213,-5.4498,.1457;2.0041,-4.1756,-.479;.7106,-3.5297,1.1503;-.2906,-3.7724,1.554;1.4304,-3.7944,1.9458;.8071,-2.0113,.9197;1.7661,-1.7786,.4268;.7832,-1.4936,1.8933;-.3387,-1.5186,.0599;-.3398,-1.7567,-1.1888;-1.3131,-1.5454,.5994;</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">-739.263435458073</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429364869414</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834070588659</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">0.447514523562</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451291261839</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812144196234</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">0.000054650139</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">0.000122534355</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378339553607</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885095904466</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">-739.263435458073</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429364869414</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834070588659</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">0.447514523562</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451291261839</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812144196234</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">0.000054650139</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">0.000122534355</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378339553607</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885095904466</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-4.86265224" y3="-2.1082523" z3="1.16126421">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-3.76358782" y3="-2.19706861" z3="1.21715509">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-5.12062857" y3="-1.90740597" z3="0.10746642">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-5.29266534" y3="-3.08931461" z3="1.4319933">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-5.39605086" y3="-1.00595479" z3="2.07489303">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-6.4779643" y3="-0.87897183" z3="1.89188755">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-4.92599171" y3="-0.04182655" z3="1.80305772">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-5.19227521" y3="-1.26807501" z3="3.56907728">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-5.69877945" y3="-2.20383517" z3="3.86105516">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-5.68336074" y3="-0.46265883" z3="4.14478719">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.72124985" y3="-1.35369191" z3="3.9862624">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.16269133" y3="-0.4592882" z3="3.65905613">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.23960342" y3="-2.21683858" z3="3.48814939">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.51992268" y3="-1.55147418" z3="5.46415066">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.99000078" y3="-1.39551311" z3="7.47587589">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-1.8637431" y3="-2.48596495" z3="7.3416759">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.68215547" y3="-1.2934496" z3="8.33248251">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.6379912" y3="-0.76714881" z3="7.81115831">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.75249197" y3="0.32932496" z3="7.90883347">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="0.05280954" y3="-0.92883806" z3="6.96312476">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
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