<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.23387378" y3="-1.26345891" z3="3.00513987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.07517749" y3="-0.77805434" z3="3.98340939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.36347775" y3="-1.01689954" z3="2.37307023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.23671335" y3="-2.35461041" z3="3.17308087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.53251642" y3="-0.80189655" z3="2.34379692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.55533541" y3="-1.17121187" z3="1.30264469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.53710707" y3="0.30243887" z3="2.27408773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.81956119" y3="-1.26763429" z3="3.03151105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.86232835" y3="-2.3709973" z3="3.045407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.68095432" y3="-0.9261181" z3="2.43181576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.01445268" y3="-0.76000357" z3="4.4690392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.06033803" y3="-0.96042293" z3="4.77043687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85442537" y3="0.33043622" z3="4.51906408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13246971" y3="-1.45238913" z3="5.47148045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12392661" y3="-1.38691252" z3="7.00097263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63979817" y3="-1.97680127" z3="6.1995782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34758263" y3="-2.12029682" z3="7.79816035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14461476" y3="-0.33229129" z3="7.50943068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60915009" y3="0.24063178" z3="8.33450445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94981421" y3="0.39516558" z3="6.69961192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.17076463" y3="-0.93523673" z3="7.99867533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66769756" y3="-1.45212374" z3="7.1548985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05524886" y3="-1.71839941" z3="8.74598059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14055709" y3="0.07521034" z3="8.6167214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01682676" y3="-0.47260078" z3="9.00752446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66016714" y3="0.54858831" z3="9.49400114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.61955518" y3="1.16034142" z3="7.65349153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.79227674" y3="1.81250725" z3="7.32376279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.3781069" y3="1.80592701" z3="8.12844053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07484644" y3="0.71521664" z3="6.7501593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18703519" y3="-2.74717891" z3="5.49587121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29354748" y3="-3.0030392" z3="6.56666956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40088932" y3="-0.78088862" z3="6.44974445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.44324306" y3="0.31261846" z3="6.40003628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.80892172" y3="1.42891536" z3="8.34443056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88128427" y3="1.18007969" z3="7.27116073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86268438" y3="2.52760509" z3="8.42992054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.69882627" y3="1.00903079" z3="8.84702682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.51721025" y3="0.89879235" z3="8.96558164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65438556" y3="1.28620291" z3="8.39671444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.41001548" y3="1.31240863" z3="9.98408395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43128198" y3="-0.62552319" z3="9.07583142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14825567" y3="-0.97128492" z3="9.84710359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43669266" y3="-0.93900926" z3="9.43585134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79370088" y3="-1.4525277" z3="7.85694612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56598385" y3="-2.70222307" z3="7.87611848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7154582" y3="-1.10274506" z3="7.34236279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.2339,-1.2635,3.0051;-2.0752,-.7781,3.9834;-1.3635,-1.0169,2.3731;-2.2367,-2.3546,3.1731;-3.5325,-.8019,2.3438;-3.5553,-1.1712,1.3026;-3.5371,.3024,2.2741;-4.8196,-1.2676,3.0315;-4.8623,-2.371,3.0454;-5.681,-.9261,2.4318;-5.0145,-.76,4.469;-6.0603,-.9604,4.7704;-4.8544,.3304,4.5191;-4.1325,-1.4524,5.4715;-2.1239,-1.3869,7.001;-1.6398,-1.9768,6.1996;-2.3476,-2.1203,7.7982;-1.1446,-.3323,7.5094;-1.6092,.2406,8.3345;-.9498,.3952,6.6996;.1708,-.9352,7.9987;.6677,-1.4521,7.1549;-.0552,-1.7184,8.746;1.1406,.0752,8.6167;2.0168,-.4726,9.0075;.6602,.5486,9.494;1.6196,1.1603,7.6535;.7923,1.8125,7.3238;2.3781,1.8059,8.1284;2.0748,.7152,6.7502;-4.187,-2.7472,5.4959;-4.2935,-3.003,6.5667;-3.4009,-.7809,6.4497;-3.4432,.3126,6.4;-5.8089,1.4289,8.3444;-5.8813,1.1801,7.2712;-5.8627,2.5276,8.4299;-6.6988,1.009,8.847;-4.5172,.8988,8.9656;-3.6544,1.2862,8.3967;-4.41,1.3124,9.9841;-4.4313,-.6255,9.0758;-5.1483,-.9713,9.8471;-3.4367,-.939,9.4359;-4.7937,-1.4525,7.8569;-4.566,-2.7022,7.8761;-5.7155,-1.1027,7.3424;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263892330140</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">0.001081401518 0.000255001748 0.024341640094 0.008420906812</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">-0.114289570 0.000062093 0.000134993 0.000198353 0.000293669 0.000456765 0.000545755 0.000842080 0.000956641 0.001321596 0.001483619 0.001995929 0.002568472 0.003498680 0.003924304 0.004856999 0.006060232 0.006551463 0.006819413 0.008216557 0.008671897 0.011089464 0.012456730 0.014040772 0.015291435 0.017092669 0.020493361 0.023785070 0.028691890 0.029657179 0.031899992 0.033187864 0.033507298 0.038860129 0.040451677 0.041721190 0.043838126 0.045116664 0.046997960 0.047910590 0.049674535 0.051391365 0.052554023 0.053024935 0.053660922 0.055843194 0.056854480 0.057571604 0.060585087 0.065701817 0.066510404 0.069023310 0.071042495 0.074322655 0.075130708 0.077762981 0.078100908 0.080994677 0.082018171 0.089442487 0.092210213 0.093964310 0.097641141 0.102967746 0.107016636 0.109061917 0.110956820 0.112499076 0.113156548 0.115475441 0.117055776 0.129304079 0.132478493 0.136034956 0.139868456 0.144265353 0.150191281 0.153199753 0.162438235 0.163408043 0.169800839 0.172960496 0.179631713 0.182146218 0.192730096 0.202058684 0.205459561 0.215298707 0.219886580 0.232033005 0.263000801 0.280009351 0.300227601 0.307440398 0.353657681 0.375955039 0.399254548 0.415295212 0.469864803 0.523819793 0.528789822 0.580676334 0.607148438 0.629075379 0.641689576 0.702491676 0.755821842 0.758243967 0.769033961 0.770179449 0.772788975 0.775991994 0.777314009 0.792580790 0.798431006 0.798912099 0.801029164 0.810027602 0.825559682 0.839323946 0.845377702 0.853331046 0.862029954 0.875609654 0.879040995 0.899489022 0.901321644 0.906633551 0.912197471 0.924577176 0.927941111 0.934122754 1.057569366 1.116341931 1.286325923</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.23976767" y3="-1.26784773" z3="2.99168399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.06847728" y3="-0.78235085" z3="3.96782444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.37472176" y3="-1.02654359" z3="2.35001797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.24623856" y3="-2.35877772" z3="3.1610247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.54287168" y3="-0.80098471" z3="2.34229258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.57255185" y3="-1.16404572" z3="1.29908558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.54714018" y3="0.30380087" z3="2.2791627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.82641236" y3="-1.2703587" z3="3.03404916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.86435145" y3="-2.37393094" z3="3.04984614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.69046146" y3="-0.93339579" z3="2.43550569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.02104803" y3="-0.76300894" z3="4.47145284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.06414063" y3="-0.97435086" z3="4.77560657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87255469" y3="0.32928704" z3="4.52029541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12911194" y3="-1.45012461" z3="5.47008063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11531314" y3="-1.37653788" z3="6.99621762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62729408" y3="-1.97049984" z3="6.20004138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34552164" y3="-2.10762" z3="7.79346947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13456725" y3="-0.32504602" z3="7.51063219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60117354" y3="0.24919352" z3="8.33377681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93222303" y3="0.4023247" z3="6.70252085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.17723134" y3="-0.9319135" z3="8.00632886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67596285" y3="-1.45164968" z3="7.1653354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05375983" y3="-1.71336877" z3="8.75397469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14904493" y3="0.07571673" z3="8.62656328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02316344" y3="-0.4748427" z3="9.01853646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66904501" y3="0.55027021" z3="9.5034238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.63314773" y3="1.15986987" z3="7.66469173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.80864686" y3="1.8154354" z3="7.3348078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.3937047" y3="1.80228006" z3="8.14080087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0875929" y3="0.71385596" z3="6.76136732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18458755" y3="-2.743498" z3="5.50218849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30852396" y3="-2.99203817" z3="6.58478639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3882209" y3="-0.77107292" z3="6.43652474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42530295" y3="0.32251813" z3="6.37569464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.81307268" y3="1.42460012" z3="8.34237102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88682939" y3="1.17242478" z3="7.2699655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86289248" y3="2.52365148" z3="8.42405336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.70413439" y3="1.00949029" z3="8.84707502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52235253" y3="0.89278292" z3="8.96396424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65915166" y3="1.27324127" z3="8.39137251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.41179626" y3="1.30845673" z3="9.98109284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.44108938" y3="-0.63081142" z3="9.07602109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15864011" y3="-0.97562689" z3="9.84739627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44743056" y3="-0.94926527" z3="9.43411135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80209902" y3="-1.45021951" z3="7.85539325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5700512" y3="-2.69914731" z3="7.86922948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71914673" y3="-1.10098476" z3="7.33369471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.2398,-1.2678,2.9917;-2.0685,-.7824,3.9678;-1.3747,-1.0265,2.35;-2.2462,-2.3588,3.161;-3.5429,-.801,2.3423;-3.5726,-1.164,1.2991;-3.5471,.3038,2.2792;-4.8264,-1.2704,3.034;-4.8644,-2.3739,3.0498;-5.6905,-.9334,2.4355;-5.021,-.763,4.4715;-6.0641,-.9744,4.7756;-4.8726,.3293,4.5203;-4.1291,-1.4501,5.4701;-2.1153,-1.3765,6.9962;-1.6273,-1.9705,6.2;-2.3455,-2.1076,7.7935;-1.1346,-.325,7.5106;-1.6012,.2492,8.3338;-.9322,.4023,6.7025;.1772,-.9319,8.0063;.676,-1.4516,7.1653;-.0538,-1.7134,8.754;1.149,.0757,8.6266;2.0232,-.4748,9.0185;.669,.5503,9.5034;1.6331,1.1599,7.6647;.8086,1.8154,7.3348;2.3937,1.8023,8.1408;2.0876,.7139,6.7614;-4.1846,-2.7435,5.5022;-4.3085,-2.992,6.5848;-3.3882,-.7711,6.4365;-3.4253,.3225,6.3757;-5.8131,1.4246,8.3424;-5.8868,1.1724,7.27;-5.8629,2.5237,8.4241;-6.7041,1.0095,8.8471;-4.5224,.8928,8.964;-3.6592,1.2732,8.3914;-4.4118,1.3085,9.9811;-4.4411,-.6308,9.076;-5.1586,-.9756,9.8474;-3.4474,-.9493,9.4341;-4.8021,-1.4502,7.8554;-4.5701,-2.6991,7.8692;-5.7191,-1.101,7.3337;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263992647464</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">0.000829599907 0.000126720466 0.025944525449 0.008420700370</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">-0.114296619 0.000018854 0.000096612 0.000196269 0.000285971 0.000456677 0.000549140 0.000841569 0.000958856 0.001327412 0.001469856 0.001921822 0.002576818 0.003509567 0.003930517 0.004855629 0.006044010 0.006617983 0.006835490 0.008351578 0.008691923 0.011112839 0.012566182 0.014108340 0.015293547 0.017138809 0.020496876 0.023821381 0.028716152 0.029658121 0.031903032 0.033189684 0.033508686 0.038862445 0.040450685 0.041720743 0.043841822 0.045117708 0.046998046 0.047918037 0.049680005 0.051391414 0.052555204 0.053025023 0.053660491 0.055844537 0.056854431 0.057571532 0.060584875 0.065701684 0.066510377 0.069024443 0.071043173 0.074322601 0.075130614 0.077764035 0.078101385 0.080995146 0.082018258 0.089442437 0.092212345 0.093968054 0.097641256 0.102970928 0.107018590 0.109061789 0.110959031 0.112500961 0.113157047 0.115475454 0.117059168 0.129313663 0.132478637 0.136035244 0.139868490 0.144265026 0.150192655 0.153200268 0.162438229 0.163408353 0.169801201 0.172960386 0.179631614 0.182146823 0.192730522 0.202059214 0.205459607 0.215298672 0.219890183 0.232032069 0.263027659 0.280009120 0.300227589 0.307440565 0.353681658 0.376015113 0.399255294 0.415314715 0.469865194 0.523819798 0.528790874 0.580678661 0.607148677 0.629075945 0.641689568 0.702497239 0.755821732 0.758243993 0.769034598 0.770182056 0.772789014 0.775992157 0.777320586 0.792584208 0.798431119 0.798912506 0.801030082 0.810028479 0.825561568 0.839323945 0.845378383 0.853331050 0.862032519 0.875609676 0.879041165 0.899489405 0.901321667 0.906638073 0.912197544 0.924577178 0.927942301 0.934128491 1.057690525 1.116363326 1.286325770</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.25236676" y3="-1.27489722" z3="2.97309848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.07333594" y3="-0.79369664" z3="3.95005557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.39165813" y3="-1.03246021" z3="2.32619936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.25948794" y3="-2.36642008" z3="3.13817636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.55943765" y3="-0.80342266" z3="2.33508936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59849638" y3="-1.16421235" z3="1.29137284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56172264" y3="0.3014988" z3="2.27440568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.83804834" y3="-1.27120721" z3="3.03693543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.87655896" y3="-2.37468417" z3="3.0544077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.70660415" y3="-0.93427194" z3="2.44492937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.02034559" y3="-0.76195863" z3="4.47506921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.06089152" y3="-0.97251808" z3="4.78829461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87169356" y3="0.33025075" z3="4.521423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12189975" y3="-1.44811373" z3="5.4687036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10811539" y3="-1.37006072" z3="6.99504124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.61891269" y3="-1.96287138" z3="6.19888454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33769893" y3="-2.1018979" z3="7.7916507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12836354" y3="-0.31822666" z3="7.51111913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59759923" y3="0.2591951" z3="8.33051109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92047946" y3="0.40667504" z3="6.70216825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.17948222" y3="-0.92738428" z3="8.01517995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68163597" y3="-1.44988282" z3="7.17791684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05810698" y3="-1.7071303" z3="8.76259483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15121828" y3="0.07743501" z3="8.64019463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02017149" y3="-0.47641404" z3="9.03918151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66737072" y3="0.5555386" z3="9.51303627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.64725219" y3="1.15781867" z3="7.6800841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.82821903" y3="1.81675497" z3="7.34319188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.40742199" y3="1.79734112" z3="8.1607678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10630962" y3="0.70828954" z3="6.78083161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17225837" y3="-2.74094523" z3="5.49782544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29736124" y3="-2.99247137" z3="6.58177914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38293129" y3="-0.76786885" z3="6.43595631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42202756" y3="0.32573364" z3="6.37427945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.81554114" y3="1.42170199" z3="8.33688549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88757859" y3="1.16756203" z3="7.26481215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86614001" y3="2.5208389" z3="8.41646238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.7070705" y3="1.00697132" z3="8.8409934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52550691" y3="0.89167783" z3="8.96142794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.66160618" y3="1.27277269" z3="8.39054106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.41764015" y3="1.30774197" z3="9.97863976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.44282199" y3="-0.63168114" z3="9.0737551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16377501" y3="-0.97782795" z3="9.84140576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45058273" y3="-0.94915567" z3="9.43639072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79651924" y3="-1.45061424" z3="7.85039193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56130217" y3="-2.69983652" z3="7.8655364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71407896" y3="-1.1043287" z3="7.32775446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.2524,-1.2749,2.9731;-2.0733,-.7937,3.9501;-1.3917,-1.0325,2.3262;-2.2595,-2.3664,3.1382;-3.5594,-.8034,2.3351;-3.5985,-1.1642,1.2914;-3.5617,.3015,2.2744;-4.838,-1.2712,3.0369;-4.8766,-2.3747,3.0544;-5.7066,-.9343,2.4449;-5.0203,-.762,4.4751;-6.0609,-.9725,4.7883;-4.8717,.3303,4.5214;-4.1219,-1.4481,5.4687;-2.1081,-1.3701,6.995;-1.6189,-1.9629,6.1989;-2.3377,-2.1019,7.7917;-1.1284,-.3182,7.5111;-1.5976,.2592,8.3305;-.9205,.4067,6.7022;.1795,-.9274,8.0152;.6816,-1.4499,7.1779;-.0581,-1.7071,8.7626;1.1512,.0774,8.6402;2.0202,-.4764,9.0392;.6674,.5555,9.513;1.6473,1.1578,7.6801;.8282,1.8168,7.3432;2.4074,1.7973,8.1608;2.1063,.7083,6.7808;-4.1723,-2.7409,5.4978;-4.2974,-2.9925,6.5818;-3.3829,-.7679,6.436;-3.422,.3257,6.3743;-5.8155,1.4217,8.3369;-5.8876,1.1676,7.2648;-5.8661,2.5208,8.4165;-6.7071,1.007,8.841;-4.5255,.8917,8.9614;-3.6616,1.2728,8.3905;-4.4176,1.3077,9.9786;-4.4428,-.6317,9.0738;-5.1638,-.9778,9.8414;-3.4506,-.9492,9.4364;-4.7965,-1.4506,7.8504;-4.5613,-2.6998,7.8655;-5.7141,-1.1043,7.3278;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264008085863</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">0.000772887566 0.000106501585 0.026383927390 0.008414175029</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">-0.114295215 0.000075543 0.000137395 0.000195563 0.000289189 0.000457829 0.000555834 0.000842612 0.000968310 0.001327278 0.001468831 0.001935506 0.002575602 0.003509784 0.003929643 0.004855474 0.006044941 0.006618822 0.006836662 0.008352850 0.008690988 0.011112492 0.012571261 0.014113572 0.015293524 0.017142924 0.020496961 0.023827502 0.028725337 0.029658334 0.031903729 0.033189884 0.033509711 0.038868188 0.040450768 0.041720648 0.043848921 0.045118958 0.046998037 0.047921745 0.049685037 0.051391663 0.052555921 0.053025237 0.053660470 0.055844251 0.056855448 0.057571484 0.060584808 0.065704156 0.066510099 0.069024635 0.071044924 0.074322611 0.075131017 0.077764410 0.078101633 0.080995734 0.082018258 0.089442451 0.092213977 0.093977631 0.097641831 0.102972034 0.107022706 0.109061792 0.110960161 0.112501307 0.113157314 0.115475528 0.117060529 0.129346817 0.132478751 0.136036319 0.139871285 0.144267804 0.150198202 0.153200352 0.162438249 0.163408365 0.169801165 0.172960913 0.179632337 0.182147080 0.192731050 0.202059500 0.205460963 0.215303331 0.219890697 0.232030832 0.263031747 0.280010813 0.300229957 0.307440764 0.353700132 0.376028788 0.399255711 0.415317163 0.469865229 0.523820152 0.528792165 0.580678984 0.607148688 0.629076852 0.641689615 0.702500652 0.755821841 0.758244718 0.769034783 0.770182200 0.772790575 0.775992211 0.777320717 0.792585601 0.798431293 0.798912731 0.801030144 0.810028478 0.825562682 0.839323969 0.845378661 0.853331301 0.862032520 0.875611170 0.879041317 0.899489525 0.901330296 0.906639255 0.912198983 0.924579017 0.927943263 0.934134824 1.057800802 1.116387329 1.286333292</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.26587339" y3="-1.28162262" z3="2.95484054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.07987873" y3="-0.80265428" z3="3.93158813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.40929014" y3="-1.0386955" z3="2.3026242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.27325507" y3="-2.37345701" z3="3.11777128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57661132" y3="-0.80753661" z3="2.32671164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.6248803" y3="-1.16934754" z3="1.28375605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57658426" y3="0.29730645" z3="2.26486565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.85057496" y3="-1.27132956" z3="3.03954006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.89132378" y3="-2.37468335" z3="3.05934692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.72317769" y3="-0.93348447" z3="2.45396047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.02009303" y3="-0.75901901" z3="4.47810938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.05882364" y3="-0.96643013" z3="4.79975333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86884401" y3="0.33303352" z3="4.52129491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11555342" y3="-1.44489655" z3="5.46669859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10057851" y3="-1.36589714" z3="6.99212945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60977829" y3="-1.95763234" z3="6.19607037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3310125" y3="-2.09889531" z3="7.78759817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12224604" y3="-0.31442193" z3="7.51173855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59545011" y3="0.26541165" z3="8.32712749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90840406" y3="0.40863176" z3="6.70267564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18141416" y3="-0.9245346" z3="8.02536877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6886309" y3="-1.44895027" z3="7.19235908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06236684" y3="-1.70282288" z3="8.77230123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1498564" y3="0.08005389" z3="8.65576508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01458312" y3="-0.47419513" z3="9.06332164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65959766" y3="0.56119402" z3="9.52341214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65549873" y3="1.1570681" z3="7.69695519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.83997168" y3="1.81531964" z3="7.35026825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.41148496" y3="1.79764985" z3="8.18279033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12275107" y3="0.70439814" z3="6.80344141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16376903" y3="-2.73816367" z3="5.49539343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28930141" y3="-2.98999972" z3="6.58054753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37451074" y3="-0.76365358" z3="6.43165007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.4158853" y3="0.32990995" z3="6.37252726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.81418389" y3="1.41817433" z3="8.33072967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88243755" y3="1.16475509" z3="7.25824084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86755236" y3="2.51710966" z3="8.41104054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.7062655" y3="1.00102505" z3="8.83185566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52473312" y3="0.89066965" z3="8.95863707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.66005457" y3="1.27363743" z3="8.39012735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.42047059" y3="1.30662701" z3="9.97628554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43926218" y3="-0.63259665" z3="9.07072601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16061287" y3="-0.98002602" z3="9.83754066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44690575" y3="-0.9485441" z3="9.43453112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79078113" y3="-1.4518798" z3="7.84735858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55204383" y3="-2.70001422" z3="7.86092116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7079028" y3="-1.10725391" z3="7.32305543">
                           <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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.2659,-1.2816,2.9548;-2.0799,-.8027,3.9316;-1.4093,-1.0387,2.3026;-2.2733,-2.3735,3.1178;-3.5766,-.8075,2.3267;-3.6249,-1.1693,1.2838;-3.5766,.2973,2.2649;-4.8506,-1.2713,3.0395;-4.8913,-2.3747,3.0593;-5.7232,-.9335,2.454;-5.0201,-.759,4.4781;-6.0588,-.9664,4.7998;-4.8688,.333,4.5213;-4.1156,-1.4449,5.4667;-2.1006,-1.3659,6.9921;-1.6098,-1.9576,6.1961;-2.331,-2.0989,7.7876;-1.1222,-.3144,7.5117;-1.5955,.2654,8.3271;-.9084,.4086,6.7027;.1814,-.9245,8.0254;.6886,-1.449,7.1924;-.0624,-1.7028,8.7723;1.1499,.0801,8.6558;2.0146,-.4742,9.0633;.6596,.5612,9.5234;1.6555,1.1571,7.697;.84,1.8153,7.3503;2.4115,1.7976,8.1828;2.1228,.7044,6.8034;-4.1638,-2.7382,5.4954;-4.2893,-2.99,6.5805;-3.3745,-.7637,6.4317;-3.4159,.3299,6.3725;-5.8142,1.4182,8.3307;-5.8824,1.1648,7.2582;-5.8676,2.5171,8.411;-6.7063,1.001,8.8319;-4.5247,.8907,8.9586;-3.6601,1.2736,8.3901;-4.4205,1.3066,9.9763;-4.4393,-.6326,9.0707;-5.1606,-.98,9.8375;-3.4469,-.9485,9.4345;-4.7908,-1.4519,7.8474;-4.552,-2.7,7.8609;-5.7079,-1.1073,7.3231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264016886560</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">0.000237649879 0.000050659066 0.026056902492 0.008434888106</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001893541882 0.001262361255</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114298944 0.000054567 0.000129026 0.000200343 0.000290075 0.000458445 0.000554745 0.000842724 0.000969077 0.001331187 0.001473257 0.001936724 0.002576729 0.003509700 0.003932829 0.004855626 0.006044887 0.006618761 0.006836602 0.008355042 0.008694755 0.011115229 0.012573934 0.014113839 0.015293738 0.017146188 0.020496990 0.023830659 0.028727951 0.029658480 0.031904268 0.033190001 0.033509741 0.038869701 0.040450824 0.041720703 0.043851619 0.045119921 0.046998004 0.047924559 0.049687390 0.051391599 0.052556112 0.053025173 0.053660159 0.055844302 0.056855322 0.057571468 0.060585311 0.065705952 0.066509859 0.069024525 0.071044710 0.074322431 0.075131325 0.077764584 0.078101778 0.080995627 0.082018389 0.089442508 0.092215148 0.093981839 0.097641944 0.102972202 0.107024613 0.109061910 0.110960149 0.112501301 0.113157990 0.115475573 0.117060745 0.129357454 0.132478720 0.136036136 0.139872197 0.144269161 0.150200592 0.153202253 0.162438247 0.163408405 0.169801178 0.172960976 0.179632471 0.182147601 0.192731019 0.202059397 0.205460950 0.215303117 0.219892395 0.232030274 0.263036503 0.280010836 0.300230127 0.307441317 0.353701530 0.376028853 0.399256087 0.415317332 0.469865170 0.523820230 0.528792298 0.580679051 0.607148743 0.629077094 0.641689785 0.702501518 0.755822340 0.758244805 0.769034774 0.770182280 0.772790648 0.775992171 0.777321694 0.792585679 0.798431633 0.798913193 0.801030139 0.810028472 0.825562829 0.839323975 0.845379876 0.853331268 0.862032494 0.875611214 0.879042211 0.899489615 0.901330901 0.906639551 0.912199205 0.924578897 0.927943552 0.934138390 1.057810628 1.116387779 1.286333489</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.27897011" y3="-1.29227464" z3="2.93669561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.08463746" y3="-0.81238883" z3="3.91148205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.42605376" y3="-1.05300795" z3="2.27826756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.28883676" y3="-2.38381386" z3="3.10129158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.5924401" y3="-0.81497613" z3="2.31690574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.64975514" y3="-1.17940214" z3="1.27529713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58881522" y3="0.28972234" z3="2.25216513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.86262916" y3="-1.27218663" z3="3.04055886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.90702938" y3="-2.37532182" z3="3.06408331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.73847131" y3="-0.93301879" z3="2.46064006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.01905001" y3="-0.75491097" z3="4.47868421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.05622537" y3="-0.95727327" z3="4.80886151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86368136" y3="0.33674601" z3="4.51777969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11065383" y3="-1.44130448" z3="5.46345064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09407582" y3="-1.36144195" z3="6.98727792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60035615" y3="-1.94755732" z3="6.18892695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32421033" y3="-2.09912622" z3="7.77844295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11908422" y3="-0.31053728" z3="7.5146751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59647351" y3="0.26646402" z3="8.32949831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90177835" y3="0.41511068" z3="6.70895248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1821867" y3="-0.92149455" z3="8.03322501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69360273" y3="-1.44403395" z3="7.20169375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06539762" y3="-1.70147967" z3="8.77705689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1475802" y3="0.08144017" z3="8.67104813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00911496" y3="-0.47417332" z3="9.08330047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65241643" y3="0.56182154" z3="9.53623051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6605724" y3="1.1592472" z3="7.71712901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.84809673" y3="1.81869754" z3="7.36583368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.41392632" y3="1.79852541" z3="8.20884723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13335992" y3="0.70728124" z3="6.82629532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15733703" y3="-2.73444593" z3="5.49034453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28108214" y3="-2.98814864" z3="6.57559864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36941728" y3="-0.76041198" z3="6.42868267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.41170247" y3="0.33320261" z3="6.37011682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.81155005" y3="1.41589217" z3="8.3279508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87834737" y3="1.16271341" z3="7.25530542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86721437" y3="2.51471511" z3="8.4086227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.70323856" y3="0.99671553" z3="8.82814257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52152121" y3="0.89080029" z3="8.95669421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65724324" y3="1.27585082" z3="8.38894328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.41887327" y3="1.30657837" z3="9.97458049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.4329277" y3="-0.632359" z3="9.06801188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15351077" y3="-0.98179138" z3="9.83459292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43989208" y3="-0.94663462" z3="9.43141036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78269047" y3="-1.45118986" z3="7.8438763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5421514" y3="-2.69929275" z3="7.85712802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70101605" y3="-1.10818926" z3="7.32075346">
                           <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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.279,-1.2923,2.9367;-2.0846,-.8124,3.9115;-1.4261,-1.053,2.2783;-2.2888,-2.3838,3.1013;-3.5924,-.815,2.3169;-3.6498,-1.1794,1.2753;-3.5888,.2897,2.2522;-4.8626,-1.2722,3.0406;-4.907,-2.3753,3.0641;-5.7385,-.933,2.4606;-5.0191,-.7549,4.4787;-6.0562,-.9573,4.8089;-4.8637,.3367,4.5178;-4.1107,-1.4413,5.4635;-2.0941,-1.3614,6.9873;-1.6004,-1.9476,6.1889;-2.3242,-2.0991,7.7784;-1.1191,-.3105,7.5147;-1.5965,.2665,8.3295;-.9018,.4151,6.709;.1822,-.9215,8.0332;.6936,-1.444,7.2017;-.0654,-1.7015,8.7771;1.1476,.0814,8.671;2.0091,-.4742,9.0833;.6524,.5618,9.5362;1.6606,1.1592,7.7171;.8481,1.8187,7.3658;2.4139,1.7985,8.2088;2.1334,.7073,6.8263;-4.1573,-2.7344,5.4903;-4.2811,-2.9881,6.5756;-3.3694,-.7604,6.4287;-3.4117,.3332,6.3701;-5.8116,1.4159,8.328;-5.8783,1.1627,7.2553;-5.8672,2.5147,8.4086;-6.7032,.9967,8.8281;-4.5215,.8908,8.9567;-3.6572,1.2759,8.3889;-4.4189,1.3066,9.9746;-4.4329,-.6324,9.068;-5.1535,-.9818,9.8346;-3.4399,-.9466,9.4314;-4.7827,-1.4512,7.8439;-4.5422,-2.6993,7.8571;-5.701,-1.1082,7.3208;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264022210036</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">0.000171150785 0.000044484870 0.030859695351 0.008430090980</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002629260516 0.001752840344</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114299135 0.000042033 0.000128359 0.000198931 0.000296849 0.000459038 0.000554428 0.000842822 0.000968827 0.001330199 0.001473056 0.001937428 0.002576660 0.003509869 0.003932839 0.004855622 0.006044948 0.006618728 0.006836923 0.008355293 0.008694255 0.011116359 0.012574149 0.014114229 0.015293527 0.017147979 0.020497016 0.023831702 0.028729247 0.029658550 0.031904407 0.033190036 0.033509793 0.038870485 0.040450818 0.041720790 0.043852263 0.045120042 0.046997964 0.047924913 0.049688432 0.051391577 0.052556101 0.053025168 0.053659752 0.055843981 0.056855486 0.057571415 0.060584953 0.065706374 0.066509915 0.069024422 0.071044727 0.074322371 0.075131322 0.077764397 0.078101783 0.080995532 0.082018348 0.089442488 0.092215709 0.093982585 0.097642121 0.102972299 0.107025422 0.109061913 0.110960202 0.112501294 0.113157959 0.115475343 0.117060789 0.129361956 0.132478735 0.136036082 0.139872972 0.144269027 0.150201796 0.153201813 0.162438241 0.163408423 0.169801260 0.172960892 0.179632486 0.182147608 0.192731020 0.202059388 0.205461068 0.215303102 0.219892223 0.232030375 0.263036741 0.280010895 0.300230511 0.307441249 0.353702166 0.376029214 0.399256222 0.415317412 0.469865114 0.523820598 0.528792328 0.580679484 0.607148740 0.629077178 0.641689882 0.702502047 0.755822716 0.758244835 0.769035068 0.770182280 0.772790927 0.775992135 0.777321718 0.792585871 0.798431750 0.798913426 0.801030130 0.810028436 0.825562947 0.839324079 0.845380943 0.853331785 0.862032659 0.875611230 0.879042183 0.899489789 0.901331204 0.906639548 0.912199220 0.924579657 0.927943388 0.934138412 1.057811645 1.116389474 1.286333524</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.29121117" y3="-1.30153661" z3="2.92116738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.09087" y3="-0.82030067" z3="3.89397712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.44152719" y3="-1.06487935" z3="2.25776758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.30208078" y3="-2.39271052" z3="3.08790639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60710043" y3="-0.8230231" z3="2.30767141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.67147483" y3="-1.1905017" z3="1.26759238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60129595" y3="0.28145689" z3="2.23944765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.87384381" y3="-1.27499491" z3="3.04049378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.92084263" y3="-2.37792755" z3="3.06746704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.75243385" y3="-0.93515414" z3="2.46515588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.01978137" y3="-0.75335857" z3="4.47798966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.05552228" y3="-0.95169772" z3="4.81507334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86119852" y3="0.33799326" z3="4.51313475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1074292" y3="-1.43952047" z3="5.45953892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08771109" y3="-1.35876742" z3="6.97989583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59021457" y3="-1.93819282" z3="6.17886212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31788347" y3="-2.10219881" z3="7.76575919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11698334" y3="-0.30880066" z3="7.51704678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59904059" y3="0.26304526" z3="8.33278232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89734696" y3="0.42155331" z3="6.71617336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18287479" y3="-0.92020302" z3="8.03864686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69930939" y3="-1.4376422" z3="7.20697284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06712337" y3="-1.70441033" z3="8.77726644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14329926" y3="0.08111338" z3="8.6865413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00299992" y3="-0.47521182" z3="9.10158587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64235217" y3="0.55716912" z3="9.55083097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66075893" y3="1.1636064" z3="7.74039585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.84954859" y3="1.82312476" z3="7.38639507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.40980299" y3="1.8021283" z3="8.23970693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14018724" y3="0.71599789" z3="6.85086605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15395928" y3="-2.73271211" z3="5.48719039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27611072" y3="-2.98580212" z3="6.57333816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36347181" y3="-0.75786262" z3="6.42227104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40618135" y3="0.33571901" z3="6.36371782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.80683045" y3="1.4160135" z3="8.32781378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87558229" y3="1.16356742" z3="7.25513825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86437695" y3="2.5146581" z3="8.40942449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.69657399" y3="0.99479773" z3="8.82972855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.51435462" y3="0.89293007" z3="8.95320039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65222027" y3="1.27956147" z3="8.38327447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.40979146" y3="1.30870077" z3="9.97088458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.42303473" y3="-0.63011784" z3="9.06415493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14098339" y3="-0.98067189" z3="9.83270784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4285079" y3="-0.94300812" z3="9.42471327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77517653" y3="-1.44919362" z3="7.84099754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5343585" y3="-2.697091" z3="7.85366985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.69418767" y3="-1.10630761" z3="7.31901542">
                           <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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.2912,-1.3015,2.9212;-2.0909,-.8203,3.894;-1.4415,-1.0649,2.2578;-2.3021,-2.3927,3.0879;-3.6071,-.823,2.3077;-3.6715,-1.1905,1.2676;-3.6013,.2815,2.2394;-4.8738,-1.275,3.0405;-4.9208,-2.3779,3.0675;-5.7524,-.9352,2.4652;-5.0198,-.7534,4.478;-6.0555,-.9517,4.8151;-4.8612,.338,4.5131;-4.1074,-1.4395,5.4595;-2.0877,-1.3588,6.9799;-1.5902,-1.9382,6.1789;-2.3179,-2.1022,7.7658;-1.117,-.3088,7.517;-1.599,.263,8.3328;-.8973,.4216,6.7162;.1829,-.9202,8.0386;.6993,-1.4376,7.207;-.0671,-1.7044,8.7773;1.1433,.0811,8.6865;2.003,-.4752,9.1016;.6424,.5572,9.5508;1.6608,1.1636,7.7404;.8495,1.8231,7.3864;2.4098,1.8021,8.2397;2.1402,.716,6.8509;-4.154,-2.7327,5.4872;-4.2761,-2.9858,6.5733;-3.3635,-.7579,6.4223;-3.4062,.3357,6.3637;-5.8068,1.416,8.3278;-5.8756,1.1636,7.2551;-5.8644,2.5147,8.4094;-6.6966,.9948,8.8297;-4.5144,.8929,8.9532;-3.6522,1.2796,8.3833;-4.4098,1.3087,9.9709;-4.423,-.6301,9.0642;-5.141,-.9807,9.8327;-3.4285,-.943,9.4247;-4.7752,-1.4492,7.841;-4.5344,-2.6971,7.8537;-5.6942,-1.1063,7.319;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264025821749</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">0.000265160114 0.000044372654 0.031837422950 0.008417835703</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001697087818 0.001131391879</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114299172 0.000038820 0.000136595 0.000199950 0.000296730 0.000459253 0.000554273 0.000842822 0.000968940 0.001329817 0.001470255 0.001935686 0.002576710 0.003509801 0.003932901 0.004855632 0.006044782 0.006618772 0.006836226 0.008355527 0.008694344 0.011116480 0.012574329 0.014114367 0.015293429 0.017147966 0.020496972 0.023831896 0.028729330 0.029658547 0.031904457 0.033190066 0.033509683 0.038870735 0.040450894 0.041720744 0.043852828 0.045120141 0.046997911 0.047925003 0.049688619 0.051391603 0.052556087 0.053024947 0.053659098 0.055843643 0.056855004 0.057571430 0.060584495 0.065706827 0.066509647 0.069024256 0.071044575 0.074322132 0.075131266 0.077764094 0.078101782 0.080995524 0.082018344 0.089442459 0.092215862 0.093983287 0.097642112 0.102972289 0.107025620 0.109061923 0.110960153 0.112501374 0.113158051 0.115475121 0.117060869 0.129363271 0.132478768 0.136035973 0.139872993 0.144269531 0.150201880 0.153201568 0.162438247 0.163408446 0.169801313 0.172960812 0.179632490 0.182147600 0.192730880 0.202059390 0.205461047 0.215302695 0.219892119 0.232030086 0.263037284 0.280010670 0.300230436 0.307441191 0.353703117 0.376029345 0.399256269 0.415317437 0.469865006 0.523820553 0.528792369 0.580679543 0.607148734 0.629077303 0.641689861 0.702502668 0.755822726 0.758245143 0.769035076 0.770182257 0.772790969 0.775992093 0.777321707 0.792585827 0.798431731 0.798913492 0.801030118 0.810028427 0.825562950 0.839324120 0.845380954 0.853331703 0.862032828 0.875611230 0.879042348 0.899489708 0.901331929 0.906639495 0.912199208 0.924579498 0.927943172 0.934138369 1.057814633 1.116390014 1.286335580</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.30150296" y3="-1.31284623" z3="2.90816909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.09528475" y3="-0.82936306" z3="3.87876879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.45417454" y3="-1.08049967" z3="2.24016777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.31477029" y3="-2.40352034" z3="3.07805447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61888318" y3="-0.83232121" z3="2.29942878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.68946614" y3="-1.20305505" z3="1.26087667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.61006261" y3="0.27193171" z3="2.22760521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.88331935" y3="-1.27802198" z3="3.03999768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.93364041" y3="-2.38070468" z3="3.07057399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.76377333" y3="-0.93710355" z3="2.4681963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.01994477" y3="-0.75160008" z3="4.47658956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.05457493" y3="-0.94557399" z3="4.81972757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85791717" y3="0.33935294" z3="4.50782562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1051306" y3="-1.43775551" z3="5.45588313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08268822" y3="-1.35636937" z3="6.97286704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58143737" y3="-1.92819385" z3="6.16864905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31268369" y3="-2.10620574" z3="7.75270035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11613165" y3="-0.30783363" z3="7.5203978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60117928" y3="0.2557005" z3="8.34007171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89713104" y3="0.42991186" z3="6.72614325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18438086" y3="-0.91999279" z3="8.03929911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70434998" y3="-1.42810925" z3="7.20407999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06493282" y3="-1.71187648" z3="8.76996602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14018651" y3="0.07817437" z3="8.69889693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00067966" y3="-0.47945822" z3="9.11022197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63605076" y3="0.54416011" z3="9.56676464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6561556" y3="1.17163812" z3="7.76460085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.84382297" y3="1.83235107" z3="7.41583835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.40242845" y3="1.80737863" z3="8.27154435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13833196" y3="0.73430434" z3="6.87155897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15186851" y3="-2.73084458" z3="5.48388052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27227661" y3="-2.98379296" z3="6.57032478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35949514" y3="-0.75587995" z3="6.41711717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40207628" y3="0.33769931" z3="6.35789797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.80077059" y3="1.41815088" z3="8.32808982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87227344" y3="1.16553946" z3="7.25561131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85858522" y3="2.516785" z3="8.40967424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.68899858" y3="0.99662071" z3="8.83244761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.50635516" y3="0.89574349" z3="8.95009976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.64596973" y3="1.28273575" z3="8.37776184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.39923737" y3="1.31171751" z3="9.96744433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.41402549" y3="-0.62723603" z3="9.06099115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12995495" y3="-0.97810425" z3="9.83125009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41847588" y3="-0.93975326" z3="9.41905547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76841908" y3="-1.44637314" z3="7.83856644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52801956" y3="-2.6945295" z3="7.85138948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68844011" y3="-1.10364015" z3="7.31828485">
                           <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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.3015,-1.3128,2.9082;-2.0953,-.8294,3.8788;-1.4542,-1.0805,2.2402;-2.3148,-2.4035,3.0781;-3.6189,-.8323,2.2994;-3.6895,-1.2031,1.2609;-3.6101,.2719,2.2276;-4.8833,-1.278,3.04;-4.9336,-2.3807,3.0706;-5.7638,-.9371,2.4682;-5.0199,-.7516,4.4766;-6.0546,-.9456,4.8197;-4.8579,.3394,4.5078;-4.1051,-1.4378,5.4559;-2.0827,-1.3564,6.9729;-1.5814,-1.9282,6.1686;-2.3127,-2.1062,7.7527;-1.1161,-.3078,7.5204;-1.6012,.2557,8.3401;-.8971,.4299,6.7261;.1844,-.92,8.0393;.7043,-1.4281,7.2041;-.0649,-1.7119,8.77;1.1402,.0782,8.6989;2.0007,-.4795,9.1102;.6361,.5442,9.5668;1.6562,1.1716,7.7646;.8438,1.8324,7.4158;2.4024,1.8074,8.2715;2.1383,.7343,6.8716;-4.1519,-2.7308,5.4839;-4.2723,-2.9838,6.5703;-3.3595,-.7559,6.4171;-3.4021,.3377,6.3579;-5.8008,1.4182,8.3281;-5.8723,1.1655,7.2556;-5.8586,2.5168,8.4097;-6.689,.9966,8.8324;-4.5064,.8957,8.9501;-3.646,1.2827,8.3778;-4.3992,1.3117,9.9674;-4.414,-.6272,9.061;-5.13,-.9781,9.8313;-3.4185,-.9398,9.4191;-4.7684,-1.4464,7.8386;-4.528,-2.6945,7.8514;-5.6884,-1.1036,7.3183;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264026690697</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">0.000201950635 0.000046776934 0.002710627269 0.000878266485</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002228267323 0.001485511549</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.114299194 0.000061319 0.000139877 0.000200098 0.000296872 0.000459634 0.000554499 0.000842888 0.000969600 0.001332844 0.001478244 0.001939509 0.002576863 0.003509739 0.003934235 0.004855964 0.006045259 0.006618702 0.006837934 0.008355569 0.008696881 0.011116855 0.012574392 0.014114358 0.015293440 0.017148031 0.020496960 0.023831822 0.028729251 0.029658553 0.031904518 0.033190061 0.033509611 0.038870718 0.040451041 0.041720684 0.043853277 0.045120168 0.046997911 0.047925093 0.049688703 0.051391567 0.052556075 0.053024760 0.053658781 0.055843263 0.056856036 0.057571438 0.060584230 0.065706880 0.066510174 0.069024212 0.071044657 0.074322562 0.075131265 0.077763788 0.078101659 0.080995593 0.082018346 0.089442417 0.092216309 0.093983874 0.097642090 0.102972234 0.107025602 0.109062105 0.110960201 0.112501509 0.113158026 0.115474901 0.117060871 0.129365035 0.132478912 0.136035797 0.139873062 0.144270293 0.150202507 0.153201263 0.162438473 0.163408461 0.169801441 0.172960706 0.179632440 0.182148016 0.192730581 0.202060106 0.205462480 0.215305476 0.219892148 0.232029186 0.263037743 0.280012062 0.300230356 0.307441171 0.353704864 0.376029399 0.399256306 0.415317742 0.469864923 0.523820821 0.528792401 0.580682135 0.607148936 0.629077496 0.641690841 0.702502715 0.755823569 0.758246748 0.769036049 0.770182222 0.772791124 0.775992159 0.777321790 0.792586556 0.798432548 0.798914374 0.801030829 0.810028392 0.825562967 0.839324531 0.845382753 0.853332570 0.862032892 0.875611224 0.879049911 0.899492977 0.901334431 0.906642100 0.912200089 0.924581801 0.927944105 0.934139587 1.057815125 1.116390273 1.286335716</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.30110733" y3="-1.31199541" z3="2.90934155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.09568661" y3="-0.8291219" z3="3.88029599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.45365141" y3="-1.07878093" z3="2.24195704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.31385395" y3="-2.40274979" z3="3.07856351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61839477" y3="-0.83169525" z3="2.30029228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.68850546" y3="-1.20208972" z3="1.26165622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60996354" y3="0.27255144" z3="2.22876654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.88283126" y3="-1.27801241" z3="3.04033316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.93274097" y3="-2.3806933" z3="3.07067581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.76321406" y3="-0.93725276" z3="2.46833201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.02011353" y3="-0.7520062" z3="4.47693066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.05474677" y3="-0.94637761" z3="4.81963765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85846516" y3="0.33897298" z3="4.50839827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.10532683" y3="-1.43809531" z3="5.45632694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08297648" y3="-1.35671719" z3="6.97345568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58254941" y3="-1.93000525" z3="6.16987594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31284433" y3="-2.10527511" z3="7.75440908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1155492" y3="-0.30811842" z3="7.5188611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59987776" y3="0.25693727" z3="8.33784432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89658917" y3="0.42827872" z3="6.72343262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18501297" y3="-0.92025067" z3="8.03803027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70529677" y3="-1.42822403" z3="7.2029351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06429573" y3="-1.7121529" z3="8.76861315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14042279" y3="0.07787746" z3="8.69797204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00140472" y3="-0.47958416" z3="9.10883425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63608172" y3="0.54302357" z3="9.5662105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65550166" y3="1.1721915" z3="7.76425134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.8425168" y3="1.83258204" z3="7.41596457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.40135954" y3="1.80802896" z3="8.2715616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13802434" y3="0.73579725" z3="6.87086086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15207768" y3="-2.73119991" z3="5.48446768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27280361" y3="-2.98397774" z3="6.57101142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35961878" y3="-0.75613702" z3="6.41744459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40222267" y3="0.33743797" z3="6.35826326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.79991256" y3="1.41865221" z3="8.32719235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8708222" y3="1.16579125" z3="7.25473709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8569111" y3="2.51735081" z3="8.40844496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.68883847" y3="0.99797009" z3="8.83100749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.50639831" y3="0.89536978" z3="8.95029646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.64525893" y3="1.28158832" z3="8.37860613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.39978829" y3="1.31138403" z3="9.96767041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.41534944" y3="-0.62765611" z3="9.06142815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13237179" y3="-0.97785005" z3="9.8309633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42050354" y3="-0.9409677" z3="9.42064501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76920907" y3="-1.44672391" z3="7.83883949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52875643" y3="-2.69482917" z3="7.85157754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68897872" y3="-1.10390839" z3="7.31813645">
                           <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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.3011,-1.312,2.9093;-2.0957,-.8291,3.8803;-1.4537,-1.0788,2.242;-2.3139,-2.4027,3.0786;-3.6184,-.8317,2.3003;-3.6885,-1.2021,1.2617;-3.61,.2726,2.2288;-4.8828,-1.278,3.0403;-4.9327,-2.3807,3.0707;-5.7632,-.9373,2.4683;-5.0201,-.752,4.4769;-6.0547,-.9464,4.8196;-4.8585,.339,4.5084;-4.1053,-1.4381,5.4563;-2.083,-1.3567,6.9735;-1.5825,-1.93,6.1699;-2.3128,-2.1053,7.7544;-1.1155,-.3081,7.5189;-1.5999,.2569,8.3378;-.8966,.4283,6.7234;.185,-.9203,8.038;.7053,-1.4282,7.2029;-.0643,-1.7122,8.7686;1.1404,.0779,8.698;2.0014,-.4796,9.1088;.6361,.543,9.5662;1.6555,1.1722,7.7643;.8425,1.8326,7.416;2.4014,1.808,8.2716;2.138,.7358,6.8709;-4.1521,-2.7312,5.4845;-4.2728,-2.984,6.571;-3.3596,-.7561,6.4174;-3.4022,.3374,6.3583;-5.7999,1.4187,8.3272;-5.8708,1.1658,7.2547;-5.8569,2.5174,8.4084;-6.6888,.998,8.831;-4.5064,.8954,8.9503;-3.6453,1.2816,8.3786;-4.3998,1.3114,9.9677;-4.4153,-.6277,9.0614;-5.1324,-.9779,9.831;-3.4205,-.941,9.4206;-4.7692,-1.4467,7.8388;-4.5288,-2.6948,7.8516;-5.689,-1.1039,7.3181;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264027022075</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">-870.62710317 21.97989048 35.38284998 38.61740914 49.27047848 62.96788155 68.20823259 83.37226106 96.65045418 116.90878006 128.23814049 135.98537511 178.67598313 185.59487544 198.38326303 218.43687831 258.57789011 268.96286652 283.23235990 297.73930486 304.80486564 316.06802270 330.91949111 348.95331218 400.19166134 430.72563859 439.23275668 474.66455319 493.25039334 554.07092913 564.65262514 605.76039488 656.51526229 747.40156549 767.49352867 783.12198614 790.10595902 824.44616407 838.72766483 855.06847908 876.36360674 890.88734222 900.44750526 909.28670709 929.99240867 957.15270293 962.42130393 998.61769536 1004.06304399 1007.89488601 1021.65761045 1058.51411492 1070.34382403 1090.16601518 1109.88659540 1117.21702941 1118.72152836 1119.59923566 1129.34237811 1139.54077959 1146.41907434 1154.05286585 1173.38569424 1205.29212411 1218.46032334 1235.98155240 1251.63415935 1271.30216857 1278.71549436 1288.55999257 1301.98690868 1310.12736745 1322.71903964 1328.00349249 1345.14297023 1365.13615131 1373.03803773 1389.23134263 1391.61008772 1393.61445548 1399.40607927 1408.89707924 1413.16504798 1430.56457177 1431.36909489 1433.39750456 1440.12586968 1462.13406987 1465.81618107 1480.89630602 1481.45491426 1486.31440729 1487.07894262 1492.25026965 1494.42954307 1496.60421980 1497.76513790 1500.07828512 1503.46349347 1504.42663215 1508.55019974 1510.63383842 1536.60985578 1636.64059351 1683.60473407 1875.81909563 2995.41771663 3022.41526732 3023.45457946 3024.07206298 3027.87219370 3028.95813887 3030.50746308 3031.04081134 3031.26753857 3033.41919655 3036.25984259 3055.10948415 3055.74406843 3063.21575489 3072.13191242 3081.79790873 3083.18012720 3092.79409025 3099.85950936 3100.54666336 3108.92878391 3113.54050977 3119.37653510 3123.88813889 3126.18452100 3127.46539289 3127.81656320 3132.77943424 3177.88885981</array>
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                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-1.9878,3.1676,.1986;-1.0886,2.5696,.4266;-1.7657,4.2121,.4772;-2.1419,3.1297,-.8938;-3.2182,2.6569,.9484;-4.0387,3.3873,.829;-2.9998,2.6203,2.0326;-3.741,1.2908,.4944;-4.0158,1.3282,-.5744;-4.6672,1.0664,1.0514;-2.7706,.1179,.6992;-3.3311,-.8254,.5517;-2.3778,.114,1.7303;-1.6329,.1022,-.2868;.8314,.3979,-.7748;.5261,1.3697,-1.2075;1.0048,-.2588,-1.6476;2.1288,.5832,.0096;2.4538,-.3878,.429;1.9352,1.2439,.875;3.2571,1.1583,-.846;2.9607,2.1609,-1.2107;3.3733,.5281,-1.7473;4.6095,1.2573,-.1346;5.3648,1.6026,-.8634;4.9291,.2454,.1794;4.6209,2.1911,1.0747;3.9652,1.8251,1.8837;5.6377,2.2863,1.493;4.2759,3.2036,.7966;-1.9517,.1596,-1.5399;-1.3827,-.6839,-2.013;-.3068,-.1332,.075;-.1192,-.2129,1.1519;-.2856,-3.3741,2.0315;-1.1012,-2.63,2.0336;-.0147,-3.5652,3.0837;-.689,-4.3136,1.6125;.927,-2.8863,1.2397;1.2578,-1.9142,1.6435;1.7703,-3.5801,1.4038;.7074,-2.7741,-.2701;.6183,-3.7922,-.6995;1.5819,-2.3201,-.7661;-.5426,-2.0688,-.7508;-.6554,-1.8062,-1.9894;-1.4627,-2.3574,-.1988;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.98780455" y3="3.16756855" z3="0.19856313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.0886033" y3="2.56959984" z3="0.42657093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.76565411" y3="4.21207827" z3="0.47716901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14189867" y3="3.12971992" z3="-0.89384986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.21819883" y3="2.656874" z3="0.94836075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0386746" y3="3.38725239" z3="0.8290319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.99975198" y3="2.62031493" z3="2.03256192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74099488" y3="1.29075944" z3="0.49440653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01584634" y3="1.32822149" z3="-0.57441061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.66717836" y3="1.06644306" z3="1.05140084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.77055207" y3="0.11788558" z3="0.69922101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33110184" y3="-0.82536748" z3="0.55173574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.37783333" y3="0.11397486" z3="1.73029457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.63288552" y3="0.10216504" z3="-0.28680015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.83138248" y3="0.3978519" z3="-0.77481188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.52611367" y3="1.36965524" z3="-1.20751974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.00476708" y3="-0.25884716" z3="-1.64759509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.12881546" y3="0.58324957" z3="0.00955879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.45380246" y3="-0.3878388" z3="0.42904232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.93524577" y3="1.24387671" z3="0.87502588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.25713667" y3="1.15827998" z3="-0.84597365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="2.96069078" y3="2.16089486" z3="-1.21066439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.37328899" y3="0.52810115" z3="-1.74730521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.60946007" y3="1.25728018" z3="-0.13462899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.36483562" y3="1.60256593" z3="-0.86335845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.9290541" y3="0.24544974" z3="0.17940548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.62090179" y3="2.19111348" z3="1.07470482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.96522175" y3="1.8251487" z3="1.88372717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.63774224" y3="2.28625496" z3="1.49296378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.27590505" y3="3.20355592" z3="0.79658224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.95166956" y3="0.15956932" z3="-1.5398678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-1.38265864" y3="-0.68387485" z3="-2.01302443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.3067741" y3="-0.1332025" z3="0.07503591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.11923204" y3="-0.2129163" z3="1.15192842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-0.28556353" y3="-3.37413259" z3="2.03151254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.10124208" y3="-2.62996109" z3="2.03361367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.01473198" y3="-3.56523818" z3="3.08370945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.68904304" y3="-4.31362155" z3="1.6125171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.92696631" y3="-2.88628514" z3="1.23965484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.25781293" y3="-1.91418999" z3="1.64354489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.77029105" y3="-3.58008272" z3="1.40376327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.70735579" y3="-2.77406042" z3="-0.27012158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.61825062" y3="-3.79220854" z3="-0.69951168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.58191077" y3="-2.32008721" z3="-0.76608647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.5425969" y3="-2.06881391" z3="-0.75080584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.65543202" y3="-1.80617164" z3="-1.98936699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.46273362" y3="-2.35736171" z3="-0.1987923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-1.9878,3.1676,.1986;-1.0886,2.5696,.4266;-1.7657,4.2121,.4772;-2.1419,3.1297,-.8938;-3.2182,2.6569,.9484;-4.0387,3.3873,.829;-2.9998,2.6203,2.0326;-3.741,1.2908,.4944;-4.0158,1.3282,-.5744;-4.6672,1.0664,1.0514;-2.7706,.1179,.6992;-3.3311,-.8254,.5517;-2.3778,.114,1.7303;-1.6329,.1022,-.2868;.8314,.3979,-.7748;.5261,1.3697,-1.2075;1.0048,-.2588,-1.6476;2.1288,.5832,.0096;2.4538,-.3878,.429;1.9352,1.2439,.875;3.2571,1.1583,-.846;2.9607,2.1609,-1.2107;3.3733,.5281,-1.7473;4.6095,1.2573,-.1346;5.3648,1.6026,-.8634;4.9291,.2454,.1794;4.6209,2.1911,1.0747;3.9652,1.8251,1.8837;5.6377,2.2863,1.493;4.2759,3.2036,.7966;-1.9517,.1596,-1.5399;-1.3827,-.6839,-2.013;-.3068,-.1332,.075;-.1192,-.2129,1.1519;-.2856,-3.3741,2.0315;-1.1012,-2.63,2.0336;-.0147,-3.5652,3.0837;-.689,-4.3136,1.6125;.927,-2.8863,1.2397;1.2578,-1.9142,1.6435;1.7703,-3.5801,1.4038;.7074,-2.7741,-.2701;.6183,-3.7922,-.6995;1.5819,-2.3201,-.7661;-.5426,-2.0688,-.7508;-.6554,-1.8062,-1.9894;-1.4627,-2.3574,-.1988;</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">-739.264027022075</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429828863248</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834198158827</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">0.447611124115</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451387862392</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812639159683</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">0.000053926229</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">0.000118509362</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379852039277</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884174982798</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">-739.264027022075</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429828863248</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834198158827</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">0.447611124115</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451387862392</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812639159683</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">0.000053926229</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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               <formula concise="C15H30O2">
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               </formula>
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            </module>
         </module>
      </module>
   </module>
</module>
